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

B3PW91/6-31+G**

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 3193 3065           
2 A1 3041 2920           
3 A1 1441 1384           
4 A1 1357 1302   -13 A1   1315  
5 A1 1071 1028   -16 A1   1044  
6 A1 689 661   -17 A1   678  
7 A1 281 270   -14 A1   284  
8 A2 3125 3000           
9 A2 1405 1349           
10 A2 886 850           
11 A2 25 24           
12 B1 3126 3002           
13 B1 1433 1376           
14 B1 844 811           
15 B1 121 116   -56 B1   172  
16 B2 3191 3064           
17 B2 3033 2912           
18 B2 1409 1353           
19 B2 1335 1282           
20 B2 931 894           
21 B2 730 700           
The calculated vibrational frequencies were scaled by 0.9601

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.