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Compare vibrational frequencies in CCCBDB for CHONH2 (formamide)

mPW1PW91/3-21G

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' 3703 3535   -29 A'   3564  
2 A' 3568 3406   -33 A'   3439  
3 A' 2983 2848   -6 A'   2854  
4 A' 1792 1711   -43 A'   1754  
5 A' 1680 1603   27 A'   1577  
6 A' 1456 1390   -0 A'   1390  
7 A' 1293 1234   -24 A'   1258  
8 A' 1081 1032   -14 A'   1046  
9 A' 574 548   -33 A'   581  
10 A" 1095 1046   24 A"   1021  
11 A" 690 659   56 A"   603  
12 A" 523 499   211 A"   289  
The calculated vibrational frequencies were scaled by 0.9546

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.