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Compare vibrational frequencies in CCCBDB for CHSNH2 (thioformamide)

wB97X-D/3-21G

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' 3687 3687   206 A'   3481  
2 A' 3561 3561   241 A'   3320  
3 A' 3182 3182   192 A'   2990  
4 A' 1711 1711   99 A'   1612  
5 A' 1502 1502   59 A'   1443  
6 A' 1368 1368   43 A'   1325  
7 A' 1187 1187   62 A'   1125  
8 A' 852 852   9 A'   843  
9 A' 436 436   -3 A'   439  
10 A" 1008 1008   23 A"   985  
11 A" 750 750   80 A"   670  
12 A" 582 582   189 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.