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

Compare vibrational frequencies in CCCBDB for CHONH2 (formamide)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3534 -29 A' 3564  
2 A' 3405 -34 A' 3439  
3 A' 2848 -5 A' 2854  
4 A' 1710 -44 A' 1754  
5 A' 1603 26 A' 1577  
6 A' 1389 -1 A' 1390  
7 A' 1235 -23 A' 1258  
8 A' 1032 -14 A' 1046  
9 A' 548 -33 A' 581  
10 A" 1046 25 A" 1021  
11 A" 659 57 A" 603  
12 A" 498 210 A" 289  
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.