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)

PBEPBE/6-31G

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' 3651 3601   37 A'   3564  
2 A' 3504 3455   16 A'   3439  
3 A' 2924 2883   30 A'   2854  
4 A' 1705 1682   -72 A'   1754  
5 A' 1617 1594   17 A'   1577  
6 A' 1388 1369   -21 A'   1390  
7 A' 1265 1248   -10 A'   1258  
8 A' 1041 1027   -19 A'   1046  
9 A' 548 540   -41 A'   581  
10 A" 1007 993   -28 A"   1021  
11 A" 670 660   57 A"   603  
12 A" 520 513   225 A"   289  
The calculated vibrational frequencies were scaled by 0.9862

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.