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

CCSD(T)/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 3170 3051           
2 A1 3030 2916           
3 A1 1467 1413           
4 A1 1403 1351   36 A1   1315  
5 A1 1094 1053   9 A1   1044  
6 A1 683 657   -21 A1   678  
7 A1 287 276   -8 A1   284  
8 A2 3115 2999           
9 A2 1443 1389           
10 A2 922 887           
11 A2 26 25           
12 B1 3117 3000           
13 B1 1467 1413           
14 B1 892 859           
15 B1 137 132   -40 B1   172  
16 B2 3168 3050           
17 B2 3025 2912           
18 B2 1439 1385           
19 B2 1380 1328           
20 B2 962 926           
21 B2 725 698           
The calculated vibrational frequencies were scaled by 0.9626

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.