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Compare vibrational frequencies in CCCBDB for CH3SH (Methanethiol)

AM1

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' 3167 3020   20 A'   3000  
2 A' 3071 2929   -2 A'   2931  
3 A' 2048 1953   -644 A'   2597  
4 A' 1380 1316   -159 A'   1475  
5 A' 1354 1291   -44 A'   1335  
6 A' 1063 1013   -61 A'   1074 976 switched from mode 11
7 A' 811 774   -29 A'   803  
8 A' 751 716   8 A'   708  
9 A" 3076 2933   -67 A"   3000  
10 A" 1367 1304   -126 A"   1430  
11 A" 922 879   -97 A"   976 1074 switched from mode 6
12 A" 180 172           
The calculated vibrational frequencies were scaled by 0.9535

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.