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Compare vibrational frequencies in CCCBDB for CHSNH2 (thioformamide)

PBEPBEultrafine/cc-pVTZ

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' 3602 3578   97 A'   3481  
2 A' 3465 3441   121 A'   3320  
3 A' 3005 2984   -6 A'   2990  
4 A' 1576 1565   -47 A'   1612  
5 A' 1414 1404   -39 A'   1443  
6 A' 1284 1275   -50 A'   1325  
7 A' 1103 1096   -29 A'   1125  
8 A' 865 859   16 A'   843  
9 A' 418 415   -24 A'   439  
10 A" 919 913   -72 A"   985  
11 A" 620 615   -55 A"   670  
12 A" 326 323   -70 A"   393  
The calculated vibrational frequencies were scaled by 0.9931

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.