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

B97D3/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 3125 3080           
2 A1 2977 2934           
3 A1 1416 1396           
4 A1 1318 1299   -16 A1   1315  
5 A1 1045 1030   -14 A1   1044  
6 A1 647 638   -40 A1   678  
7 A1 276 272   -12 A1   284  
8 A2 3046 3003           
9 A2 1375 1355           
10 A2 855 843           
11 A2 66i 65i           
12 B1 3049 3005           
13 B1 1406 1386           
14 B1 818 806           
15 B1 114 112   -60 B1   172  
16 B2 3123 3078           
17 B2 2967 2924           
18 B2 1384 1364           
19 B2 1293 1275           
20 B2 908 894           
21 B2 679 670           
The calculated vibrational frequencies were scaled by 0.9856

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.