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

wB97X-D/TZVP

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 3195 3052           
2 A1 3048 2911           
3 A1 1446 1381           
4 A1 1358 1297   -18 A1   1315  
5 A1 1069 1021   -23 A1   1044  
6 A1 687 656   -22 A1   678  
7 A1 284 272   -12 A1   284  
8 A2 3131 2990           
9 A2 1418 1354           
10 A2 878 838           
11 A2 95i 90i           
12 B1 3132 2991           
13 B1 1446 1381           
14 B1 836 798           
15 B1 117 111   -61 B1   172  
16 B2 3193 3050           
17 B2 3041 2904           
18 B2 1416 1353           
19 B2 1335 1275           
20 B2 931 889           
21 B2 723 690           
The calculated vibrational frequencies were scaled by 0.955

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.