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Compare vibrational frequencies in CCCBDB for CHONH2 (formamide)

mPW1PW91/STO-3G

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' 3985 3503   -61 A'   3564  
2 A' 3758 3303   -136 A'   3439  
3 A' 3241 2848   -5 A'   2854  
4 A' 1931 1697   -57 A'   1754  
5 A' 1721 1513   -64 A'   1577  
6 A' 1490 1309   -81 A'   1390  
7 A' 1286 1130   -128 A'   1258  
8 A' 1067 938   -108 A'   1046  
9 A' 540 475   -106 A'   581  
10 A" 998 877   -144 A"   1021  
11 A" 581 510   -92 A"   603  
12 A" 369i 324i   -613 A"   289  
The calculated vibrational frequencies were scaled by 0.8789

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.