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

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

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3048 3 A' 3045  
2 A' 2935 -39 A' 2974  
3 A' 1668 271 A' 1397  
4 A' 1520 86 A' 1434  
5 A' 1442 62 A' 1380  
6 A' 1409 278 A' 1131  
7 A' 1110 192 A' 918  
8 A' 954 297 A' 657  
9 A' 670 67 A' 603  
10 A' 479 -2601 A" 3080  
11 A" 3015 1432 A" 1583  
12 A" 1454 44 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 0.9101

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.