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Compare vibrational frequencies in CCCBDB for CHSNH2 (thioformamide)

B3LYP/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' 3689 3543   62 A'   3481  
2 A' 3561 3419   99 A'   3320  
3 A' 3114 2990   -0 A'   2990  
4 A' 1665 1599   -13 A'   1612  
5 A' 1480 1421   -22 A'   1443  
6 A' 1333 1280   -45 A'   1325  
7 A' 1153 1107   -18 A'   1125  
8 A' 883 848   5 A'   843  
9 A' 435 418   -21 A'   439  
10 A" 965 927   -58 A"   985  
11 A" 634 609   -61 A"   670  
12 A" 326 314   -79 A"   393  
The calculated vibrational frequencies were scaled by 0.9603

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.