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

PBEPBE/TZVP

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 3104 3069           
2 A1 2956 2923           
3 A1 1391 1376           
4 A1 1292 1277   -38 A1   1315  
5 A1 1027 1015   -29 A1   1044  
6 A1 670 663   -15 A1   678  
7 A1 273 270   -14 A1   284  
8 A2 3023 2989           
9 A2 1343 1328           
10 A2 835 826           
11 A2 65i 65i           
12 B1 3025 2991           
13 B1 1377 1362           
14 B1 795 786           
15 B1 108 107   -65 B1   172  
16 B2 3102 3068           
17 B2 2945 2912           
18 B2 1357 1342           
19 B2 1267 1253           
20 B2 887 877           
21 B2 703 695           
The calculated vibrational frequencies were scaled by 0.9888

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.