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

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

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3101 56 A' 3045  
2 A' 2983 9 A' 2974  
3 A' 1586 189 A' 1397  
4 A' 1413 -21 A' 1434  
5 A' 1376 -4 A' 1380  
6 A' 1352 221 A' 1131  
7 A' 1067 149 A' 918  
8 A' 875 218 A' 657  
9 A' 613 10 A' 603  
10 A' 443 -2637 A" 3080  
11 A" 3073 1490 A" 1583  
12 A" 1421 11 A" 1410  
13 A" 1088 -8 A" 1096  
14 A" 572 97 A" 475  
15 A" 52   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9657

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.