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Compare vibrational frequencies in CCCBDB for CHSNH2 (thioformamide)

CCD/cc-pVDZ

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' 3771 3608   127 A'   3481  
2 A' 3623 3466   146 A'   3320  
3 A' 3138 3002   12 A'   2990  
4 A' 1653 1582   -30 A'   1612  
5 A' 1501 1436   -7 A'   1443  
6 A' 1331 1274   -51 A'   1325  
7 A' 1158 1108   -17 A'   1125  
8 A' 918 878   35 A'   843  
9 A' 440 421   -18 A'   439  
10 A" 983 940   -45 A"   985  
11 A" 629 602   -68 A"   670  
12 A" 200 191   -202 A"   393  
The calculated vibrational frequencies were scaled by 0.9567

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.