return to home page

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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3110 65 A' 3045  
2 A' 2982 8 A' 2974  
3 A' 1475 78 A' 1397  
4 A' 1372 -62 A' 1434  
5 A' 1366 -14 A' 1380  
6 A' 1194 63 A' 1131  
7 A' 1043 125 A' 918  
8 A' 817 160 A' 657  
9 A' 585 -18 A' 603  
10 A' 415 -2665 A" 3080  
11 A" 3073 1490 A" 1583  
12 A" 1468 58 A" 1410  
13 A" 1087 -9 A" 1096  
14 A" 539 64 A" 475  
15 A" 25   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9546

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.