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

MP4=FULL/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' 3203 3135           
2 A' 3048 2983           
3 A' 2323 2274           
4 A' 1495 1464           
5 A' 1411 1381   131 A'   1250  
6 A' 1104 1080           
7 A' 758 742   -40 A'   782  
8 A' 533 521   -166 A'   687  
9 A" 3145 3079           
10 A" 1500 1468           
11 A" 938 918           
12 A" 184 180   2 A"   178  
The calculated vibrational frequencies were scaled by 0.9788

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.