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

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

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3085 40 A' 3045  
2 A' 2971 -3 A' 2974  
3 A' 1577 180 A' 1397  
4 A' 1416 -18 A' 1434  
5 A' 1379 -1 A' 1380  
6 A' 1351 220 A' 1131  
7 A' 1072 154 A' 918  
8 A' 894 237 A' 657  
9 A' 635 32 A' 603  
10 A' 463 -2617 A" 3080  
11 A" 3052 1469 A" 1583  
12 A" 1427 17 A" 1410  
13 A" 1097 1 A" 1096  
14 A" 603 128 A" 475  
15 A" 29   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9651

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.