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

BLYP/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 3147 3123           
2 A1 2982 2960           
3 A1 1441 1430           
4 A1 1350 1339   24 A1   1315  
5 A1 1058 1049   5 A1   1044  
6 A1 552 547   -131 A1   678  
7 A1 237 236   -48 A1   284  
8 A2 3066 3043           
9 A2 1407 1397           
10 A2 902 895           
11 A2 40i 40i           
12 B1 3066 3043           
13 B1 1434 1423           
14 B1 866 859           
15 B1 69 69   -103 B1   172  
16 B2 3144 3120           
17 B2 2973 2950           
18 B2 1411 1400           
19 B2 1331 1321           
20 B2 942 935           
21 B2 576 572           
The calculated vibrational frequencies were scaled by 0.9924

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.