CCL: Atomic masses used in Orca for computing vibrational frequencies



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
 >
 >
 >
 > -= This is automatically added to each message by the mailing script =->
 > > > > > > > >
 >