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Compare vibrational frequencies in CCCBDB for HNCS (Isothiocyanic acid)

MP2/CEP-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' 3793 3665   127 A'   3539  
2 A' 1973 1906   -83 A'   1989  
3 A' 785 759   -98 A'   857  
4 A' 424 410   -205 A'   615  
5 A' 389 375   -94 A'   469  
6 A" 413 399   -140 A"   539  
The calculated vibrational frequencies were scaled by 0.9663

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.