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

M06-2X/aug-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' 3195 3054           
2 A' 3030 2896           
3 A' 2667 2549           
4 A' 1431 1367           
5 A' 1324 1266   16 A'   1250  
6 A' 1092 1044           
7 A' 774 740   -42 A'   782  
8 A' 705 673   -14 A'   687  
9 A" 3105 2968           
10 A" 1421 1358           
11 A" 842 805           
12 A" 146 140   -38 A"   178  
The calculated vibrational frequencies were scaled by 0.9557

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.