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

MP2/6-311G**

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 3223 3063           
2 A1 3076 2923           
3 A1 1464 1391           
4 A1 1396 1326   11 A1   1315  
5 A1 1087 1033   -11 A1   1044  
6 A1 715 680   2 A1   678  
7 A1 290 275   -9 A1   284  
8 A2 3173 3015           
9 A2 1441 1369           
10 A2 904 859           
11 A2 54i 51i           
12 B1 3174 3016           
13 B1 1464 1391           
14 B1 869 826           
15 B1 141 134   -38 B1   172  
16 B2 3222 3062           
17 B2 3073 2920           
18 B2 1436 1365           
19 B2 1370 1302           
20 B2 953 906           
21 B2 758 721           
The calculated vibrational frequencies were scaled by 0.9502

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.