return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CHONH2 (formamide)

B2PLYP/6-311G*

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' 3765 3765   202 A'   3564  
2 A' 3626 3626   186 A'   3439  
3 A' 2978 2978   124 A'   2854  
4 A' 1818 1818   64 A'   1754  
5 A' 1669 1669   92 A'   1577  
6 A' 1436 1436   45 A'   1390  
7 A' 1285 1285   27 A'   1258  
8 A' 1069 1069   23 A'   1046  
9 A' 569 569   -12 A'   581  
10 A" 1047 1047   26 A"   1021  
11 A" 657 657   54 A"   603  
12 A" 62 62   -226 A"   289  
The calculated vibrational frequencies were scaled by 1

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.