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

wB97X-D/cc-pVDZ

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 3203 3051           
2 A1 3037 2893           
3 A1 1419 1351           
4 A1 1320 1257   -58 A1   1315  
5 A1 1054 1004   -40 A1   1044  
6 A1 696 663   -15 A1   678  
7 A1 285 272   -12 A1   284  
8 A2 3136 2988           
9 A2 1397 1331           
10 A2 864 823           
11 A2 33i 32i           
12 B1 3138 2989           
13 B1 1426 1358           
14 B1 812 774           
15 B1 123 118   -54 B1   172  
16 B2 3201 3049           
17 B2 3029 2886           
18 B2 1388 1322           
19 B2 1298 1237           
20 B2 913 870           
21 B2 733 699           
The calculated vibrational frequencies were scaled by 0.9526

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.