CCL: Atomic masses used in Orca for computing vibrational frequencies
- From: Pablo Vitoria <pvitoria^^gmail.com>
- Subject: CCL: Atomic masses used in Orca for computing vibrational
frequencies
- Date: Sat, 7 Dec 2024 19:37:19 +0100
This is the standard atomic weight. An interval is given because the value
depends on the origin of the material.
From the ORCA manual at https://www.faccts.de/docs/orca/6.0/manual/contents/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 calculation with
the !Mass2016 keywords, that commands Orca to use the isotopic masses of the
most abundant isotopes.
>
> El 7 dic 2024, a las 11:23, Grigoriy Zhurko reg_zhurko]=[chemcraftprog.com
<owner-chemistry|-|ccl.net> escribió:
>
>
> 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
>
>
>
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> > > > > > > >
>