return to home page

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

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

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3115 70 A' 3045  
2 A' 2990 16 A' 2974  
3 A' 1584 187 A' 1397  
4 A' 1401 -33 A' 1434  
5 A' 1388 8 A' 1380  
6 A' 1348 217 A' 1131  
7 A' 1071 153 A' 918  
8 A' 899 242 A' 657  
9 A' 636 33 A' 603  
10 A' 462 -2618 A" 3080  
11 A" 3081 1498 A" 1583  
12 A" 1410 0 A" 1410  
13 A" 1092 -4 A" 1096  
14 A" 598 123 A" 475  
15 A" 16   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9704

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.