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

mPW1PW91/6-311G**

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 3192 3053           
2 A1 3045 2914           
3 A1 1443 1380           
4 A1 1354 1296   -19 A1   1315  
5 A1 1073 1026   -18 A1   1044  
6 A1 692 662   -16 A1   678  
7 A1 282 269   -15 A1   284  
8 A2 3126 2991           
9 A2 1412 1350           
10 A2 882 844           
11 A2 18 18           
12 B1 3128 2993           
13 B1 1439 1377           
14 B1 840 804           
15 B1 121 116   -56 B1   172  
16 B2 3190 3052           
17 B2 3038 2906           
18 B2 1412 1351           
19 B2 1331 1273           
20 B2 931 891           
21 B2 732 700           
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.