CCL: Atomic masses used in Orca for computing vibrational frequencies



 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