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

B1B95/3-21G

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 3187 3049           
2 A1 3043 2911           
3 A1 1500 1435           
4 A1 1423 1361   46 A1   1315  
5 A1 1112 1063   19 A1   1044  
6 A1 699 668   -10 A1   678  
7 A1 285 273   -11 A1   284  
8 A2 3107 2972           
9 A2 1461 1398           
10 A2 936 895           
11 A2 53 50           
12 B1 3109 2974           
13 B1 1492 1427           
14 B1 901 862           
15 B1 126 121   -51 B1   172  
16 B2 3186 3048           
17 B2 3032 2900           
18 B2 1466 1402           
19 B2 1403 1342           
20 B2 971 929           
21 B2 733 701           
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.