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

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

B3LYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3094 49 A' 3045  
2 A' 2971 -3 A' 2974  
3 A' 1615 218 A' 1397  
4 A' 1419 -15 A' 1434  
5 A' 1386 6 A' 1380  
6 A' 1354 223 A' 1131  
7 A' 1067 149 A' 918  
8 A' 892 235 A' 657  
9 A' 631 28 A' 603  
10 A' 457 -2623 A" 3080  
11 A" 3061 1478 A" 1583  
12 A" 1429 19 A" 1410  
13 A" 1091 -5 A" 1096  
14 A" 591 116 A" 475  
15 A" 11   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9608

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.