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

Compare vibrational frequencies in CCCBDB for CHONH2 (formamide)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3603 40 A' 3564  
2 A' 3456 17 A' 3439  
3 A' 2828 -25 A' 2854  
4 A' 1781 27 A' 1754  
5 A' 1528 -49 A' 1577  
6 A' 1360 -31 A' 1390  
7 A' 1235 -23 A' 1258  
8 A' 1014 -31 A' 1046  
9 A' 544 -37 A' 581  
10 A" 1007 -14 A" 1021  
11 A" 631 28 A" 603  
12 A" 94 -195 A" 289  
The calculated vibrational frequencies were scaled by 0.965

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.