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

MP2=FULL/6-311G*

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 3227 3056           
2 A1 3080 2917           
3 A1 1486 1408           
4 A1 1422 1346   31 A1   1315  
5 A1 1109 1051   7 A1   1044  
6 A1 714 676   -2 A1   678  
7 A1 294 278   -6 A1   284  
8 A2 3176 3008           
9 A2 1462 1384           
10 A2 933 884           
11 A2 27 26           
12 B1 3177 3009           
13 B1 1487 1409           
14 B1 898 851           
15 B1 140 132   -40 B1   172  
16 B2 3226 3055           
17 B2 3077 2914           
18 B2 1458 1380           
19 B2 1399 1325           
20 B2 975 924           
21 B2 759 718           
The calculated vibrational frequencies were scaled by 0.9471

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.