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

MP3=FULL/6-31G**

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 3289 3289           
2 A1 3142 3142           
3 A1 1506 1506           
4 A1 1440 1440   125 A1   1315  
5 A1 1116 1116   72 A1   1044  
6 A1 706 706   28 A1   678  
7 A1 290 290   6 A1   284  
8 A2 3240 3240           
9 A2 1486 1486           
10 A2 945 945           
11 A2 56 56           
12 B1 3241 3241           
13 B1 1509 1509           
14 B1 910 910           
15 B1 142 142   -30 B1   172  
16 B2 3288 3288           
17 B2 3139 3139           
18 B2 1480 1480           
19 B2 1418 1418           
20 B2 983 983           
21 B2 756 756           
The calculated vibrational frequencies were scaled by 1

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.