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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 3516   -47 A'   3564  
2 A' 3568 3388   -51 A'   3439  
3 A' 2983 2833   -21 A'   2854  
4 A' 1792 1702   -52 A'   1754  
5 A' 1680 1595   18 A'   1577  
6 A' 1456 1383   -7 A'   1390  
7 A' 1293 1228   -30 A'   1258  
8 A' 1081 1027   -19 A'   1046  
9 A' 574 545   -36 A'   581  
10 A" 1095 1040   19 A"   1021  
11 A" 690 655   52 A"   603  
12 A" 523 497   208 A"   289  
The calculated vibrational frequencies were scaled by 0.9496

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.