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Compare vibrational frequencies in CCCBDB for CH3SCH3+ (dimethyl sulfide cation)

B97D3/6-31G**

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 A1 3139 3139           
2 A1 2984 2984           
3 A1 1423 1423           
4 A1 1330 1330   15 A1   1315  
5 A1 1055 1055   11 A1   1044  
6 A1 655 655   -23 A1   678  
7 A1 279 279   -5 A1   284  
8 A2 3060 3060           
9 A2 1384 1384           
10 A2 872 872           
11 A2 9i 9i           
12 B1 3063 3063           
13 B1 1416 1416           
14 B1 833 833           
15 B1 118 118   -54 B1   172  
16 B2 3137 3137           
17 B2 2974 2974           
18 B2 1391 1391           
19 B2 1308 1308           
20 B2 916 916           
21 B2 690 690           
The calculated vibrational frequencies were scaled by 1

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.