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

CCD/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 3223 3083           
2 A1 3072 2939           
3 A1 1449 1386           
4 A1 1361 1302   -13 A1   1315  
5 A1 1069 1023   -21 A1   1044  
6 A1 682 652   -26 A1   678  
7 A1 278 266   -18 A1   284  
8 A2 3178 3040           
9 A2 1437 1375           
10 A2 894 855           
11 A2 60 58           
12 B1 3179 3041           
13 B1 1458 1395           
14 B1 854 817           
15 B1 140 134   -38 B1   172  
16 B2 3221 3082           
17 B2 3069 2936           
18 B2 1426 1364           
19 B2 1338 1280           
20 B2 937 896           
21 B2 730 698           
The calculated vibrational frequencies were scaled by 0.9567

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.