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Compare vibrational frequencies in CCCBDB for CHONH2 (formamide)

B1B95/3-21G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3700 3540   -24 A'   3564  
2 A' 3564 3410   -29 A'   3439  
3 A' 2982 2853   -1 A'   2854  
4 A' 1793 1716   -38 A'   1754  
5 A' 1677 1604   27 A'   1577  
6 A' 1454 1391   1 A'   1390  
7 A' 1290 1234   -24 A'   1258  
8 A' 1079 1032   -14 A'   1046  
9 A' 570 546   -35 A'   581  
10 A" 1095 1048   27 A"   1021  
11 A" 686 657   54 A"   603  
12 A" 521 499   210 A"   289  
The calculated vibrational frequencies were scaled by 0.9567

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.