return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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/6-311G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3598 35 A' 3564  
2 A' 3461 22 A' 3439  
3 A' 2804 -50 A' 2854  
4 A' 1761 7 A' 1754  
5 A' 1581 4 A' 1577  
6 A' 1363 -28 A' 1390  
7 A' 1230 -28 A' 1258  
8 A' 1019 -27 A' 1046  
9 A' 542 -39 A' 581  
10 A" 982 -39 A" 1021  
11 A" 646 43 A" 603  
12 A" 195 -93 A" 289  
The calculated vibrational frequencies were scaled by 0.9896

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.