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 CHSNH2 (thioformamide)

B2PLYP=FULLultrafine/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' 3963 3963   482 A'   3481  
2 A' 3735 3735   415 A'   3320  
3 A' 3335 3335   345 A'   2990  
4 A' 1763 1763   151 A'   1612  
5 A' 1593 1593   150 A'   1443  
6 A' 1363 1363   38 A'   1325  
7 A' 1196 1196   71 A'   1125  
8 A' 952 952   109 A'   843  
9 A' 426 426   -13 A'   439  
10 A" 940 940   -45 A"   985  
11 A" 567 567   -103 A"   670  
12 A" 410i 410i   -803 A"   393  
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.