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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 3181 3181           
2 A1 3006 3006           
3 A1 1454 1454           
4 A1 1370 1370   55 A1   1315  
5 A1 1074 1074   30 A1   1044  
6 A1 567 567   -111 A1   678  
7 A1 247 247   -37 A1   284  
8 A2 3101 3101           
9 A2 1421 1421           
10 A2 919 919           
11 A2 55i 55i           
12 B1 3102 3102           
13 B1 1448 1448           
14 B1 885 885           
15 B1 81 81   -91 B1   172  
16 B2 3178 3178           
17 B2 2998 2998           
18 B2 1424 1424           
19 B2 1351 1351           
20 B2 958 958           
21 B2 591 591           
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.