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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3NO2 (Methane, nitro-)

HF/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3048 3 A' 3045  
2 A' 2936 -38 A' 2974  
3 A' 1669 272 A' 1397  
4 A' 1520 86 A' 1434  
5 A' 1443 63 A' 1380  
6 A' 1409 278 A' 1131  
7 A' 1110 192 A' 918  
8 A' 954 297 A' 657  
9 A' 671 68 A' 603  
10 A' 479 -2601 A" 3080  
11 A" 3015 1432 A" 1583  
12 A" 1455 45 A" 1410  
13 A" 1150 54 A" 1096  
14 A" 646 171 A" 475  
15 A" 13   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9103

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.