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

wB97X-D/CEP-121G

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 3217 3217           
2 A1 3033 3033           
3 A1 1463 1463           
4 A1 1404 1404   89 A1   1315  
5 A1 1093 1093   49 A1   1044  
6 A1 603 603   -75 A1   678  
7 A1 249 249   -35 A1   284  
8 A2 3157 3157           
9 A2 1444 1444           
10 A2 941 941           
11 A2 75i 75i           
12 B1 3157 3157           
13 B1 1466 1466           
14 B1 907 907           
15 B1 95 95   -77 B1   172  
16 B2 3215 3215           
17 B2 3029 3029           
18 B2 1436 1436           
19 B2 1380 1380           
20 B2 977 977           
21 B2 634 634           
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.