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

PBEPBE/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 3161 3117           
2 A1 2989 2948           
3 A1 1436 1416           
4 A1 1354 1335   20 A1   1315  
5 A1 1066 1051   7 A1   1044  
6 A1 602 594   -84 A1   678  
7 A1 248 245   -39 A1   284  
8 A2 3077 3034           
9 A2 1395 1376           
10 A2 907 894           
11 A2 48i 48i           
12 B1 3077 3035           
13 B1 1424 1405           
14 B1 871 859           
15 B1 76 75   -97 B1   172  
16 B2 3158 3115           
17 B2 2979 2938           
18 B2 1402 1383           
19 B2 1334 1316           
20 B2 946 933           
21 B2 630 621           
The calculated vibrational frequencies were scaled by 0.9862

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.