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

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

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3113 68 A' 3045  
2 A' 2975 1 A' 2974  
3 A' 1457 60 A' 1397  
4 A' 1406 -28 A' 1434  
5 A' 1389 9 A' 1380  
6 A' 1256 125 A' 1131  
7 A' 1068 150 A' 918  
8 A' 839 182 A' 657  
9 A' 597 -6 A' 603  
10 A' 439 -2641 A" 3080  
11 A" 3079 1496 A" 1583  
12 A" 1438 28 A" 1410  
13 A" 1103 7 A" 1096  
14 A" 556 81 A" 475  
15 A" 22   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9612

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.