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

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

MP2=FULL/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3088 43 A' 3045  
2 A' 2995 21 A' 2974  
3 A' 1511 114 A' 1397  
4 A' 1397 -37 A' 1434  
5 A' 1186 -194 A' 1380  
6 A' 1114 -17 A' 1131  
7 A' 793 -125 A' 918  
8 A' 576 -81 A' 657  
9 A' 501 -102 A' 603  
10 A" 3112 32 A" 3080  
11 A" 1693 110 A" 1583  
12 A" 1506 96 A" 1410  
13 A" 1086 -10 A" 1096  
14 A" 405 -70 A" 475  
15 A" 27   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9548

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.