From owner-chemistry@ccl.net Sat Dec 7 01:17:00 2024 From: "Grigoriy Zhurko reg_zhurko\a/chemcraftprog.com" To: CCL Subject: CCL: Atomic masses used in Orca for computing vibrational frequencies Message-Id: <-55266-241207011258-30024-gsRNb1K77zIc7Nz+BmhQSA::server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Sat, 7 Dec 2024 09:12:43 +0300 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko]|[chemcraftprog.com] > Could the difference be due to the mass difference between the nuclei and the atom (i.e. mass of electron * number of electrons)? As far as I know, the mass of electron is 9.1093837139E-31/1.66053906892E-27=0.0005485799 amu. So, the difference between the Orca C mass and the mass of basic isotope 12.00 is (12.0114368794449-12.0)/0.0005485799=20.84816 electrons. The difference between the Orca msss and the averaged mass is (12.0114368794449-12.0107358967352)/0.0005485799=1.27781 electrons. So this does not match. Grigoriy Zhurko https://chemcraftprog.com From owner-chemistry@ccl.net Sat Dec 7 02:24:00 2024 From: "Andrew Pudzianowski bluesquantum[a]gmail.com" To: CCL Subject: CCL:G: Atomic masses used in Orca for computing vibrational frequencies Message-Id: <-55267-241207021134-4412-qzFFuZun6ljxCMdoSjQp5w:server.ccl.net> X-Original-From: Andrew Pudzianowski Content-Type: multipart/alternative; boundary="000000000000e4f5490628a8d65c" Date: Sat, 7 Dec 2024 02:11:14 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew Pudzianowski [bluesquantum^gmail.com] --000000000000e4f5490628a8d65c Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Don't forget that carbon has another isotope, namely, C14. Cheers....Andrew Pudzianowski. On Fri, Dec 6, 2024 at 4:37=E2=80=AFPM Cory Pye Cory.Pye-x-smu.ca < owner-chemistry===ccl.net> wrote: > > Sent to CCL by: Cory Pye [Cory.Pye__smu.ca] > Grigoriy, > > Could the difference be due to the mass difference between the nuclei and > the atom (i.e. mass of electron * number of electrons)? > > -Cory > -----Original Message----- > > From: owner-chemistry+cory.pye=3D=3Dsmu.ca*o*ccl.net > On Behalf Of Grigoriy Zh= urko > reg_zhurko(-)chemcraftprog.com > Sent: December 6, 2024 11:09 AM > To: Cory Pye > Subject: CCL:G: Atomic masses used in Orca for computing vibrational > frequencies > > > Sent to CCL by: Grigoriy Zhurko [reg_zhurko{=3D}chemcraftprog.com] Hello,= I > have asked this question at Orca forum, but they didn't respond so I'd li= ke > to ask it here. > I have implemented in my program reading files with the Hessian (Gaussian > .fch and orca .hess files), and computing the vibrational frequencies in > RRHO approximation using it. However, the frequencies computed by Chemcra= ft > are slightly different from the ones computed by Orca (printed in the sam= e > .Hess file and in the output file). For example, for O3 molecule, the > highest frequency printed by Orca is 1544.255736 cm-1, while with Chemcra= ft > I got the value of 1544.283821. > Initially, Chemcraft used the atomic mass of O atoms printed in the .hess > file, which is 15.999. I found that I can get almost equal results as the > ones produced by Orca, if I use the following values of atomic masses: > > 12.0114368794449 instead of 12.011 for C atoms; > 15.9995819522312 instead of 15.999 for O atoms; > 1.00803666900639 instead of 1.008 for H atoms. > > So it is not clear for me, what is the reason of this difference. Possibl= y > Orca simply prints the masses with low precision; but it is not clear for > me, where did it take e.g. the mass of 12.0114368794449 for C, while the > most abundant isotope has the mass of 12.0000000. Gaussian uses these > masses of most abundant isotopes (12.0 for C, 1.00782503223 for H, etc), > and I got almost equal frequencies with Chemcraft and Gaussian. > In the nature, for C atom we have two isotopes, 12.0000000 with 98.93% an= d > 13.00335483507 with 1.07%, at average 12.0107358967352. You can see that > this averaged mass still does not match the mass used in Orca. > > Grigoriy Zhurko > chemcraftprog.comhttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_= unsub.shtml/http://www.ccl.net/spammers.txt > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000000000000e4f5490628a8d65c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Don't forget that carbon has another isotope, namely, = C14. Cheers....Andrew Pudzianowski.

On Fri, Dec 6,= 2024 at 4:37=E2=80=AFPM Cory Pye Cory= .Pye-x-smu.ca <owner-chem= istry===ccl.net> wrote:

Sent to CCL by: Cory Pye [Cory.Pye__smu.ca]
Grigoriy,

Could the difference be due to the mass difference between the nuclei and t= he atom (i.e. mass of electron * number of electrons)?

-Cory
-----Original Message-----
> From: owner-chemistry+cory.pye=3D=3Dsmu.ca*o*ccl.net <owner-chemistry+cory.pye=3D= =3Dsmu.ca*o*ccl.net= > On Behalf Of Grigoriy Zhurko reg_zhurko(-)chemcraftprog.com
Sent: December 6, 2024 11:09 AM
To: Cory Pye <Cory.Pye*o*smu.ca>
Subject: CCL:G: Atomic masses used in Orca for computing vibrational freque= ncies


Sent to CCL by: Grigoriy Zhurko [reg_zhurko{=3D}chemcraftprog.com] Hello= , I have asked this question at Orca forum, but they didn't respond so = I'd like to ask it here.
I have implemented in my program reading files with the Hessian (Gaussian .= fch and orca .hess files), and computing the vibrational frequencies in RRH= O approximation using it. However, the frequencies computed by Chemcraft ar= e slightly different from the ones computed by Orca (printed in the same .H= ess file and in the output file). For example, for O3 molecule, the highest= frequency printed by Orca is 1544.255736 cm-1, while with Chemcraft I got = the value of 1544.283821.
Initially, Chemcraft used the atomic mass of O atoms printed in the .hess f= ile, which is 15.999. I found that I can get almost equal results as the on= es produced by Orca, if I use the following values of atomic masses:

12.0114368794449 instead of 12.011 for C atoms;
15.9995819522312 instead of 15.999 for O atoms;
1.00803666900639 instead of 1.008 for H atoms.

So it is not clear for me, what is the reason of this difference. Possibly = Orca simply prints the masses with low precision; but it is not clear for m= e, where did it take e.g. the mass of 12.0114368794449 for C, while the mos= t abundant isotope has the mass of 12.0000000. Gaussian uses these masses o= f most abundant isotopes (12.0 for C, 1.00782503223 for H, etc), and I got = almost equal frequencies with Chemcraft and Gaussian.
In the nature, for C atom we have two isotopes, 12.0000000 with 98.93% and = 13.00335483507 with 1.07%, at average 12.0107358967352. You can see that th= is averaged mass still does not match the mass used in Orca.

Grigoriy Zhurko
chemcraftprog.comhttp://www.ccl.net/cgi-bin/ccl/send= _ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml/http://www.ccl.net= /spammers.txt


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--000000000000e4f5490628a8d65c-- From owner-chemistry@ccl.net Sat Dec 7 04:09:00 2024 From: "Grigoriy Zhurko reg_zhurko]=[chemcraftprog.com" To: CCL Subject: CCL: Atomic masses used in Orca for computing vibrational frequencies Message-Id: <-55268-241207040519-17699-Boy8N5z9krAizFgSSziasg%%server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Sat, 7 Dec 2024 12:05:02 +0300 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko*_*chemcraftprog.com] > Don't forget that carbon has another isotope, namely, C14. Cheers....Andrew > Pudzianowski. Here is a fragment of a file generated by NIST website: 6 C 8 8.037643(20) [12.0096,12.0116] 9 9.0310372(23) 10 10.01685331(42) 11 11.0114336(10) 12 12.0000000(00) 0.9893(8) 13 13.00335483507(23) 0.0107(8) 14 14.0032419884(40) 15 15.01059926(86) 16 16.0147013(38) 17 17.022577(19) 18 18.026751(32) 19 19.03480(11) 20 20.04032(26) 21 21.04900(43#) 22 22.05753(26) 23 23.0689(11#) Firstly I wanted to show this fragment to explain that according to NIST there is no C14 carbon in the nature. Besides that, currently I noticed that the mass 12.0116 at the top is close to the Orca mass 12.0114368794449. What do this mass 12.0116 mean, how it was calculated? Grigoriy Zhurko https://chemcraftprog.com From owner-chemistry@ccl.net Sat Dec 7 09:40:00 2024 From: "Robert Topper rqtopper!^!gmail.com" To: CCL Subject: CCL: Atomic masses used in Orca for computing vibrational frequencies Message-Id: <-55269-241207093900-1052-OEvQ4LBIfQEyMQCxyQ2k8A]*[server.ccl.net> X-Original-From: Robert Topper Content-Type: multipart/alternative; boundary="00000000000015fd860628af171d" Date: Sat, 7 Dec 2024 09:38:41 -0500 MIME-Version: 1.0 Sent to CCL by: Robert Topper [rqtopper{=}gmail.com] --00000000000015fd860628af171d Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable My previous attempt to answer was garbled by the server; trying once more. Certainly 12.011 is the standard isotopically averaged mass of C-12 and C-13 - including the electrons. We simply use this data and obtain 12.000*0.9893 + 13.003*0.0107 =3D12.0107, which is 12.011 to 3 decimals. The code should be using the most common isotopes by default, with the correct isotope masses, not the isotopically averaged mass. If you look at what the code uses for Cl it will be easy to see if it=E2=80= =99s a broad problem or just a C issue. Chlorine occurs naturally as Cl-35 and Cl-37. The average molar mass on a periodic table is 35.45 because .75771*34.96885 + .24229*36.96590 =3D35.453 . I would think that the code should be using 34.96885 by default since that is the most abundant isotope= . Robert Q. Topper rqtopper,+,gmail.com http://engfac.cooper.edu/topper On Sat, Dec 7, 2024 at 5:26=E2=80=AFAM Grigoriy Zhurko reg_zhurko]=3D[ chemcraftprog.com wrote: > > Sent to CCL by: Grigoriy Zhurko [reg_zhurko*_*chemcraftprog.com] > > > Don't forget that carbon has another isotope, namely, C14. > Cheers....Andrew > > Pudzianowski. > > Here is a fragment of a file generated by NIST website: > > 6 C 8 8.037643(20) [12.0096,12.0116] > 9 9.0310372(23) > 10 10.01685331(42) > 11 11.0114336(10) > 12 12.0000000(00) 0.9893(8) > 13 13.00335483507(23) 0.0107(8) > 14 14.0032419884(40) > 15 15.01059926(86) > 16 16.0147013(38) > 17 17.022577(19) > 18 18.026751(32) > 19 19.03480(11) > 20 20.04032(26) > 21 21.04900(43#) > 22 22.05753(26) > 23 23.0689(11#) > > Firstly I wanted to show this fragment to explain that according to NIS= T > there is no C14 carbon in the nature. > Besides that, currently I noticed that the mass 12.0116 at the top is > close to the Orca mass 12.0114368794449. What do this mass 12.0116 mean, > how it was calculated? > > Grigoriy Zhurko > https://chemcraftprog.com > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --00000000000015fd860628af171d Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
My previous attempt to answer was garbled by the server; = trying once more.

<= div dir=3D"auto" style=3D"font-family:-apple-system,"helvetica neue&qu= ot;;font-size:1rem;font-style:normal;font-weight:400;letter-spacing:normal;= text-indent:0px;text-transform:none;white-space:normal;word-spacing:1px;tex= t-decoration:none;color:rgb(49,49,49)">Certainly 12.011 is the standard iso= topically averaged mass of C-12 and C-13 - including the electrons. We simp= ly use this data and obtain=C2=A012.000*0.9893 + 13.003*0.0107 =3D= 12.0107, which is 12.011 to 3 decimals.

The code= should be using the most common isotopes by default, with the correct isot= ope masses, not the isotopically averaged mass.=C2=A0

If you look at what the code uses for Cl it will be easy to see if it= =E2=80=99s a broad problem or just a C issue. Chlorine occurs naturally as = Cl-35 and Cl-37. The average molar mass on a periodic table is 35.45 becaus= e .75771*34.96885 + .24229*36.96590 =3D35.453 . I would think that the code= should be using 34.96885 by default since that is the most abundant isotop= e.



On Sat, Dec 7, 2024 at 5:26=E2=80= =AFAM Grigoriy Zhurko reg_zhurko]=3D[c= hemcraftprog.com <owner-c= hemistry,+,ccl.net> wrote:

Sent to CCL by: Grigoriy Zhurko [reg_zhurko*_*chemcraftprog.com]

> Don't forget that carbon has another isotope, namely, C14. Cheers.= ...Andrew
> Pudzianowski.

=C2=A0Here is a fragment of a file generated by NIST website:

=C2=A06=C2=A0 =C2=A0C=C2=A0 =C2=A08=C2=A0 =C2=A0 8.037643(20)=C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0[12.0096,12.0= 116]=C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 9=C2=A0 =C2=A0 9.0310372(23)=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 10=C2=A0 =C2=A010.01685331(42)=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 11=C2=A0 =C2=A011.0114336(10)=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 12=C2=A0 =C2=A012.0000000(00)=C2=A0 =C2=A0 =C2= =A00.9893(8)=C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 13=C2=A0 =C2=A013.00335483507(23)=C2=A0 0.0107(= 8)=C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 14=C2=A0 =C2=A014.0032419884(40)=C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 15=C2=A0 =C2=A015.01059926(86)=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 16=C2=A0 =C2=A016.0147013(38)=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 17=C2=A0 =C2=A017.022577(19)=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 18=C2=A0 =C2=A018.026751(32)=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 19=C2=A0 =C2=A019.03480(11)=C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 20=C2=A0 =C2=A020.04032(26)=C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 21=C2=A0 =C2=A021.04900(43#)=C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 22=C2=A0 =C2=A022.05753(26)=C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0 23=C2=A0 =C2=A023.0689(11#)=C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0

=C2=A0 Firstly I wanted to show this fragment to explain that according to = NIST there is no C14 carbon in the nature.
=C2=A0 Besides that, currently I noticed that the mass 12.0116 at the top i= s close to the Orca mass 12.0114368794449. What do this mass 12.0116 mean, = how it was calculated?

Grigoriy Zhurko
= https://chemcraftprog.com



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--00000000000015fd860628af171d-- From owner-chemistry@ccl.net Sat Dec 7 13:24:01 2024 From: "Grigoriy Zhurko reg_zhurko{=}chemcraftprog.com" To: CCL Subject: CCL: Atomic masses used in Orca for computing vibrational frequencies Message-Id: <-55270-241207132035-6887-xpAcpMC5XycubwQc4AChTg===server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Sat, 7 Dec 2024 21:20:12 +0300 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko||chemcraftprog.com] > Certainly 12.011 is the standard isotopically averaged mass of C-12 and > C-13 - including the electrons. We simply use this data and obtain > 12.000*0.9893 > + 13.003*0.0107 =12.0107, which is 12.011 to 3 decimals. But I found that Orca uses not 12.0107 but 12.0114 mass for C; if my program computes the frequencies with the 12.0114 mass, it produces same frequencies as the Orca does. > If you look at what the code uses for Cl it will be easy to see if it’s a > broad problem or just a C issue. Chlorine occurs naturally as Cl-35 and > Cl-37. The average molar mass on a periodic table is 35.45 because > .75771*34.96885 + .24229*36.96590 =35.453 . I would think that the code > should be using 34.96885 by default since that is the most abundant isotope. Ok, I have computed Cl2 molecule with Orca and my program: Orca prints the mass of Cl equal 35.453, while it seems that Orca uses the mass 35.4542904151853 for the computation (I got this value by division of the frequencies produced by Orca and my program). Above I had written that Orca must be using the mass 12.0114 for C; if I compute the frequencies for CCl4 molecule with my program using the masses I found (12.0114368794449 for C, 35.4542904151853 for Cl), the frequencies match with 0.00007 cm-1 difference. Grigoriy Zhurko https://chemcraftprog.com From owner-chemistry@ccl.net Sat Dec 7 14:34:01 2024 From: "Robert Topper rqtopper^-^gmail.com" To: CCL Subject: CCL: Atomic masses used in Orca for computing vibrational frequencies Message-Id: <-55271-241207143224-1051-DvvMnXyjNjY/6Lj158hhyQ-#-server.ccl.net> X-Original-From: Robert Topper Content-Type: multipart/alternative; boundary="0000000000004c5e970628b33001" Date: Sat, 7 Dec 2024 14:32:04 -0500 MIME-Version: 1.0 Sent to CCL by: Robert Topper [rqtopper++gmail.com] --0000000000004c5e970628b33001 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Yeah, I definitely can=E2=80=99t account for all those decimal places. Bett= er ask the Orca team directly. Robert Q. Topper rqtopper!A!gmail.com http://engfac.cooper.edu/topper On Sat, Dec 7, 2024 at 2:25=E2=80=AFPM Grigoriy Zhurko reg_zhurko{=3D} chemcraftprog.com wrote: > > Sent to CCL by: Grigoriy Zhurko [reg_zhurko||chemcraftprog.com] > > Certainly 12.011 is the standard isotopically averaged mass of C-12 and > > C-13 - including the electrons. We simply use this data and obtain > > 12.000*0.9893 > > + 13.003*0.0107 =3D12.0107, which is 12.011 to 3 decimals. > > But I found that Orca uses not 12.0107 but 12.0114 mass for C; if my > program computes the frequencies with the 12.0114 mass, it produces same > frequencies as the Orca does. > > > If you look at what the code uses for Cl it will be easy to see if it= =E2=80=99s a > > broad problem or just a C issue. Chlorine occurs naturally as Cl-35 and > > Cl-37. The average molar mass on a periodic table is 35.45 because > > .75771*34.96885 + .24229*36.96590 =3D35.453 . I would think that the co= de > > should be using 34.96885 by default since that is the most abundant > isotope. > > Ok, I have computed Cl2 molecule with Orca and my program: Orca prints th= e > mass of Cl equal 35.453, while it seems that Orca uses the mass > 35.4542904151853 for the computation (I got this value by division of the > frequencies produced by Orca and my program). > Above I had written that Orca must be using the mass 12.0114 for C; if I > compute the frequencies for CCl4 molecule with my program using the masse= s > I found (12.0114368794449 for C, 35.4542904151853 for Cl), the frequencie= s > match with 0.00007 cm-1 difference. > > Grigoriy Zhurko > https://chemcraftprog.com > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0000000000004c5e970628b33001 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Yeah, I definitely can=E2=80=99t account for all those de= cimal places. Better ask the Orca team directly.



On Sat, Dec 7, 2024 = at 2:25=E2=80=AFPM Grigoriy Zhurko reg_zhurko{=3D}chemcraftprog.com <owner-chemistry!A!ccl.net> wrote:

Sent to CCL by: Grigoriy Zhurko [reg_zhurko||chemcraftprog.com]
> Certainly 12.011 is the standard isotopically averaged mass of C-12 an= d
> C-13 - including the electrons. We simply use this data and obtain
> 12.000*0.9893
> + 13.003*0.0107 =3D12.0107, which is 12.011 to 3 decimals.

But I found that Orca uses not 12.0107 but 12.0114 mass for C; if my progra= m computes the frequencies with the 12.0114 mass, it produces same frequenc= ies as the Orca does.

> If you look at what the code uses for Cl it will be easy to see if it= =E2=80=99s a
> broad problem or just a C issue. Chlorine occurs naturally as Cl-35 an= d
> Cl-37. The average molar mass on a periodic table is 35.45 because
> .75771*34.96885 + .24229*36.96590 =3D35.453 . I would think that the c= ode
> should be using 34.96885 by default since that is the most abundant is= otope.

Ok, I have computed Cl2 molecule with Orca and my program: Orca prints the = mass of Cl equal 35.453, while it seems that Orca uses the mass 35.45429041= 51853 for the computation (I got this value by division of the frequencies = produced by Orca and my program).
Above I had written that Orca must be using the mass 12.0114 for C; if I co= mpute the frequencies for CCl4 molecule with my program using the masses I = found (12.0114368794449 for C, 35.4542904151853 for Cl), the frequencies ma= tch with 0.00007 cm-1 difference.

Grigoriy Zhurko
= https://chemcraftprog.com



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--0000000000004c5e970628b33001-- From owner-chemistry@ccl.net Sat Dec 7 23:17:00 2024 From: "mikka.qc mikka.qc---proton.me" To: CCL Subject: CCL: Atomic masses used in Orca for computing vibrational frequencies Message-Id: <-55272-241207123601-4589-eqbexNY9/giggKLUfHlBDg+*+server.ccl.net> X-Original-From: "mikka.qc" Content-Type: multipart/alternative; boundary="b1=_pLhhwOCCrIOwnYbbhC0R9wpJYYjfxIATAC9XtsljCY" Date: Sat, 07 Dec 2024 17:35:46 +0000 MIME-Version: 1.0 Sent to CCL by: "mikka.qc" [mikka.qc+/-proton.me] --b1=_pLhhwOCCrIOwnYbbhC0R9wpJYYjfxIATAC9XtsljCY Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: base64 RGVhciBjb2xsZWFndWVzLAoKSSdtIGFza2luZyBldmVyeW9uZSB0byBiZSBzdHJvbmcgYW5kIG5v dCBlbmdhZ2Ugb3IgY29sbGFib3JhdGUgd2l0aCBhc3NvY2lhdGVzIG9mIFJ1c3NpYW4gZW50aXRp ZXMuIFRoZSBSdXNzaWFuIGdvdmVybm1lbnQsIGFzIHRoZWlyIGZvdW5kZXIsIGlzIGNhdXNpbmcg YSBsb3Qgb2YgcHJvYmxlbXMgcmlnaHQgbm93LiBUaGV5J3JlIGludmFkaW5nIFVrcmFpbmUgYW5k IGF0dGFja2luZyBjaXZpbGlhbiBpbmZyYXN0cnVjdHVyZS4gUGx1cywgdGhleSd2ZSB1c2VkIF9j aGVtaWNhbF8gd2VhcG9ucyBsaWtlIE5vdmljaG9rIGFyb3VuZCB0aGUgd29ybGQuIEFsc28sIFJ1 c3NpYSBoYXMgYmVlbiBkaXNydXB0aW5nIHVuZGVyc2VhIGludGVybmV0IGNhYmxlcyBpbiBFdXJv cGUsIHdoaWNoIHRocmVhdGVucyBob3cgd2UgYWxsIGNvbW11bmljYXRlIGdsb2JhbGx5LiBUaGVz ZSBhY3Rpb25zIHNob3cgdGhleSBkb24ndCBjYXJlIGFib3V0IGludGVybmF0aW9uYWwgbGF3cywg cnVsZXMgb3IgaHVtYW4gcmlnaHRzLgpUaGUgaW50ZXJuYXRpb25hbCBjb21tdW5pdHkgaGFzIHJp Z2h0bHkgYmFubmVkIGNvb3BlcmF0aW9uIHdpdGggUnVzc2lhIGZvciBzdWNoIHJlYXNvbnMuCldv cmtpbmcgd2l0aCB0aGVtIGdvZXMgYWdhaW5zdCBvdXIgdmFsdWVzIGFuZCBoZWxwcyBhIHJlZ2lt ZSB0aGF0J3MgaHVydGluZyB0aGUgZ2xvYmFsIGNvbW11bml0eS4KCkJlc3QsCk1pa2EgUm9zc2kK QWFsdG8gVW5pdmVyc2l0eQ== --b1=_pLhhwOCCrIOwnYbbhC0R9wpJYYjfxIATAC9XtsljCY Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: base64 PHNwYW4+RGVhciBjb2xsZWFndWVzLDwvc3Bhbj48ZGl2Pjxicj48L2Rpdj48ZGl2PjxzcGFuPkkn bSBhc2tpbmcgZXZlcnlvbmUgdG8gYmUgc3Ryb25nIGFuZCBub3QgZW5nYWdlIG9yIGNvbGxhYm9y YXRlIHdpdGggYXNzb2NpYXRlcyBvZiBSdXNzaWFuIGVudGl0aWVzLiBUaGUgUnVzc2lhbiBnb3Zl cm5tZW50LCBhcyB0aGVpciBmb3VuZGVyLCBpcyBjYXVzaW5nIGEgbG90IG9mIHByb2JsZW1zIHJp Z2h0IG5vdy4gVGhleSdyZSBpbnZhZGluZyBVa3JhaW5lIGFuZCBhdHRhY2tpbmcgY2l2aWxpYW4g aW5mcmFzdHJ1Y3R1cmUuIFBsdXMsIHRoZXkndmUgdXNlZCBfY2hlbWljYWxfIHdlYXBvbnMgbGlr ZSBOb3ZpY2hvayBhcm91bmQgdGhlIHdvcmxkLiBBbHNvLCBSdXNzaWEgaGFzIGJlZW4gZGlzcnVw dGluZyB1bmRlcnNlYSBpbnRlcm5ldCBjYWJsZXMgaW4gRXVyb3BlLCB3aGljaCB0aHJlYXRlbnMg aG93IHdlIGFsbCBjb21tdW5pY2F0ZSBnbG9iYWxseS4gVGhlc2UgYWN0aW9ucyBzaG93IHRoZXkg ZG9uJ3QgY2FyZSBhYm91dCBpbnRlcm5hdGlvbmFsIGxhd3MsIHJ1bGVzIG9yIGh1bWFuIHJpZ2h0 cy48L3NwYW4+PC9kaXY+PGRpdj48c3Bhbj5UaGUgaW50ZXJuYXRpb25hbCBjb21tdW5pdHkgaGFz IHJpZ2h0bHkgYmFubmVkIGNvb3BlcmF0aW9uIHdpdGggUnVzc2lhIGZvciBzdWNoIHJlYXNvbnMu PC9zcGFuPjwvZGl2PjxkaXY+PHNwYW4+V29ya2luZyB3aXRoIHRoZW0gZ29lcyBhZ2FpbnN0IG91 ciB2YWx1ZXMgYW5kIGhlbHBzIGEgcmVnaW1lIHRoYXQncyBodXJ0aW5nIHRoZSBnbG9iYWwgY29t bXVuaXR5Ljwvc3Bhbj48L2Rpdj48ZGl2Pjxicj48L2Rpdj48ZGl2Pjxicj48L2Rpdj48ZGl2Pjxz cGFuPkJlc3QsPC9zcGFuPjwvZGl2PjxkaXY+PHNwYW4+TWlrYSBSb3NzaTwvc3Bhbj48L2Rpdj48 ZGl2PjxzcGFuPkFhbHRvIFVuaXZlcnNpdHk8L3NwYW4+PC9kaXY+PGRpdj48YnI+PC9kaXY+PHNw YW4+PC9zcGFuPg== --b1=_pLhhwOCCrIOwnYbbhC0R9wpJYYjfxIATAC9XtsljCY-- From owner-chemistry@ccl.net Sat Dec 7 23:52:00 2024 From: "Pablo Vitoria pvitoria-x-gmail.com" To: CCL Subject: CCL: Atomic masses used in Orca for computing vibrational frequencies Message-Id: <-55273-241207133740-11652-z3A8YoavQODacaMOiP8J1Q##server.ccl.net> X-Original-From: Pablo Vitoria Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-57659DCA-2860-4AFB-AD1C-3C8B9761C19E Date: Sat, 7 Dec 2024 19:37:19 +0100 Mime-Version: 1.0 (1.0) Sent to CCL by: Pablo Vitoria [pvitoria]-[gmail.com] --Apple-Mail-57659DCA-2860-4AFB-AD1C-3C8B9761C19E Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable This is the standard atomic weight. An interval is given because the value d= epends on the origin of the material.=20 =46rom the ORCA manual at https://www.faccts.de/docs/orca/6.0/manual/content= s/typical/frequencies.html It is clear that ORCA uses atomic weights to calculate the hessian. But this= can be changed afterwards using the orca_vib routine. Or during the calcula= tion with the !Mass2016 keywords, that commands Orca to use the isotopic mas= ses of the most abundant isotopes.=20 >=20 > El 7 dic 2024, a las 11:23, Grigoriy Zhurko reg_zhurko]=3D[chemcraftprog.c= om escribi=C3=B3: >=20 > =EF=BB=BF > Sent to CCL by: Grigoriy Zhurko [reg_zhurko*_*chemcraftprog.com] >=20 >> Don't forget that carbon has another isotope, namely, C14. Cheers....Andr= ew >> Pudzianowski. >=20 > Here is a fragment of a file generated by NIST website: >=20 > 6 C 8 8.037643(20) [12.0096,12.0116] =20 > 9 9.0310372(23) =20 > 10 10.01685331(42) =20 > 11 11.0114336(10) =20 > 12 12.0000000(00) 0.9893(8) =20 > 13 13.00335483507(23) 0.0107(8) =20 > 14 14.0032419884(40) =20 > 15 15.01059926(86) =20 > 16 16.0147013(38) =20 > 17 17.022577(19) =20 > 18 18.026751(32) =20 > 19 19.03480(11) =20 > 20 20.04032(26) =20 > 21 21.04900(43#) =20 > 22 22.05753(26) =20 > 23 23.0689(11#) =20 >=20 > Firstly I wanted to show this fragment to explain that according to NIST t= here is no C14 carbon in the nature. > Besides that, currently I noticed that the mass 12.0116 at the top is clo= se to the Orca mass 12.0114368794449. What do this mass 12.0116 mean, how it= was calculated? >=20 > Grigoriy Zhurko > https://chemcraftprog.com >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D= ->=20>=20>=20>=20>=20>=20>=20>=20>=20 >=20 --Apple-Mail-57659DCA-2860-4AFB-AD1C-3C8B9761C19E Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable This is the standard atomic weight. An inte= rval is given because the value depends on the origin of the material. =

It is clear that ORCA uses atomic weights to calculate the hessian. But t= his can be changed afterwards using the orca_vib routine. Or during the calc= ulation with the !Mass2016 keywords, that commands Orca to use the isotopic m= asses of the most abundant isotopes. 

El 7 dic 2024, a las= 11:23, Grigoriy Zhurko reg_zhurko]=3D[chemcraftprog.com <owner-chemistry= |-|ccl.net> escribi=C3=B3:

=EF=BB=BF
Sent to CCL by: Grigori= y Zhurko [reg_zhurko*_*chemcraftprog.com]

Don't forget that carbon has another isotope, namel= y, C14. Cheers....Andrew
Pudzianowski.

Here is a f= ragment of a file generated by NIST website:

6   C   8    8.037643(20)   =             &nbs= p;     [12.0096,12.0116]   
       9    9.0310372(= 23)             =      
    &nbs= p;  10   10.01685331(42)      &= nbsp;         
=        11   11.0114336(10) &nb= sp;            &= nbsp;  
       = ;12   12.0000000(00)     0.9893(8)   = ;
       13   = 13.00335483507(23)  0.0107(8)   
  = ;     14   14.0032419884(40)   =                    15   15.01059926= (86)             = ;   
      &nb= sp;16   16.0147013(38)        &= nbsp;        
 = ;      17   17.022577(19)  &nbs= p;            &n= bsp;  
       = 18   18.026751(32)         = ;         
&nb= sp;      19   19.03480(11)  &nb= sp;            &= nbsp;   
      = ; 20   20.04032(26)        = ;                   21   21.04900(4= 3#)             =      
    &nbs= p;  22   22.05753(26)      &nbs= p;            
       23   23.= 0689(11#)            =      

 First= ly I wanted to show this fragment to explain that according to NIST there is= no C14 carbon in the nature.
 Besides that, currently= I noticed that the mass 12.0116 at the top is close to the Orca mass 12.011= 4368794449. What do this mass 12.0116 mean, how it was calculated?
Grigoriy Zhurko
https://chemcraftpro= g.com



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