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

wB97X-D/cc-pVQZ

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 3180 3180           
2 A1 3036 3036           
3 A1 1441 1441           
4 A1 1343 1343   28 A1   1315  
5 A1 1066 1066   22 A1   1044  
6 A1 702 702   24 A1   678  
7 A1 289 289   5 A1   284  
8 A2 3116 3116           
9 A2 1420 1420           
10 A2 874 874           
11 A2 42i 42i           
12 B1 3117 3117           
13 B1 1449 1449           
14 B1 821 821           
15 B1 129 129   -43 B1   172  
16 B2 3178 3178           
17 B2 3029 3029           
18 B2 1412 1412           
19 B2 1324 1324           
20 B2 922 922           
21 B2 743 743           
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.