return to home page

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

Compare vibrational frequencies in CCCBDB for CHONH2 (formamide)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3603 39 A' 3564  
2 A' 3463 24 A' 3439  
3 A' 2957 103 A' 2854  
4 A' 1677 -77 A' 1754  
5 A' 1622 45 A' 1577  
6 A' 1378 -13 A' 1390  
7 A' 1241 -17 A' 1258  
8 A' 1048 2 A' 1046  
9 A' 543 -38 A' 581  
10 A" 1048 26 A" 1021  
11 A" 641 38 A" 603  
12 A" 512 224 A" 289  
The calculated vibrational frequencies were scaled by 0.9004

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.