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

TPSSh/6-31G**

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 3191 3059           
2 A1 3039 2913           
3 A1 1463 1403           
4 A1 1371 1314   -1 A1   1315  
5 A1 1080 1035   -9 A1   1044  
6 A1 668 641   -37 A1   678  
7 A1 272 261   -23 A1   284  
8 A2 3119 2991           
9 A2 1432 1373           
10 A2 893 857           
11 A2 48 46           
12 B1 3120 2991           
13 B1 1461 1400           
14 B1 850 815           
15 B1 119 114   -58 B1   172  
16 B2 3190 3058           
17 B2 3030 2905           
18 B2 1432 1373           
19 B2 1349 1293           
20 B2 937 898           
21 B2 708 679           
The calculated vibrational frequencies were scaled by 0.9587

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.