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Compare vibrational frequencies in CCCBDB for CH3SH+ (Methanethiol cation)

ROHF/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' 3380 3066           
2 A' 3228 2928           
3 A' 2559 2321           
4 A' 1578 1431           
5 A' 1502 1362   112 A'   1250  
6 A' 1177 1068           
7 A' 803 728   -54 A'   782  
8 A' 514 466   -221 A'   687  
9 A" 3344 3033           
10 A" 1586 1439           
11 A" 1026 931           
12 A" 174 158   -20 A"   178  
The calculated vibrational frequencies were scaled by 0.907

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.