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

B3PW91/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 3184 3071           
2 A1 3023 2916           
3 A1 1402 1352           
4 A1 1302 1256   -59 A1   1315  
5 A1 1042 1005   -39 A1   1044  
6 A1 686 662   -16 A1   678  
7 A1 276 266   -18 A1   284  
8 A2 3111 3001           
9 A2 1369 1321           
10 A2 849 819           
11 A2 47 46           
12 B1 3112 3002           
13 B1 1401 1352           
14 B1 801 772           
15 B1 127 122   -50 B1   172  
16 B2 3182 3070           
17 B2 3014 2908           
18 B2 1370 1321           
19 B2 1279 1233           
20 B2 900 868           
21 B2 724 699           
The calculated vibrational frequencies were scaled by 0.9646

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.