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

B2PLYP=FULLultrafine/aug-cc-pVDZ

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 3199 3078           
2 A1 3041 2926           
3 A1 1422 1369           
4 A1 1327 1277   -38 A1   1315  
5 A1 1055 1015   -29 A1   1044  
6 A1 671 646   -32 A1   678  
7 A1 275 265   -19 A1   284  
8 A2 3131 3013           
9 A2 1398 1345           
10 A2 868 835           
11 A2 44 42           
12 B1 3133 3014           
13 B1 1427 1373           
14 B1 820 789           
15 B1 130 125   -47 B1   172  
16 B2 3197 3077           
17 B2 3034 2920           
18 B2 1393 1340           
19 B2 1303 1254           
20 B2 916 881           
21 B2 710 683           
The calculated vibrational frequencies were scaled by 0.9623

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.