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

Compare vibrational frequencies in CCCBDB for CHONH2 (formamide)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3616 52 A' 3564  
2 A' 3465 25 A' 3439  
3 A' 2949 96 A' 2854  
4 A' 1639 -116 A' 1754  
5 A' 1581 5 A' 1577  
6 A' 1359 -31 A' 1390  
7 A' 1221 -37 A' 1258  
8 A' 1014 -31 A' 1046  
9 A' 523 -58 A' 581  
10 A" 976 -45 A" 1021  
11 A" 627 24 A" 603  
12 A" 470 181 A" 289  
The calculated vibrational frequencies were scaled by 0.9631

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.