CCL: Atomic masses used in Orca for computing vibrational frequencies
- From: Grigoriy Zhurko <reg_zhurko|a|chemcraftprog.com>
- Subject: CCL: Atomic masses used in Orca for computing vibrational
frequencies
- Date: Sat, 7 Dec 2024 12:05:02 +0300
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