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 HNCS (Isothiocyanic acid)

CISD/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' 3921 3677   139 A'   3539  
2 A' 2161 2027   38 A'   1989  
3 A' 746 700   -157 A'   857  
4 A' 406 381   -234 A'   615  
5 A' 342 321   -148 A'   469  
6 A" 403 377   -162 A"   539  
The calculated vibrational frequencies were scaled by 0.9378

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.