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

B97D3/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 3131 3105           
2 A1 2967 2942           
3 A1 1387 1375           
4 A1 1277 1266   -49 A1   1315  
5 A1 1028 1020   -24 A1   1044  
6 A1 658 653   -25 A1   678  
7 A1 278 276   -8 A1   284  
8 A2 3052 3026           
9 A2 1349 1338           
10 A2 839 832           
11 A2 22i 22i           
12 B1 3054 3028           
13 B1 1382 1370           
14 B1 796 789           
15 B1 117 116   -56 B1   172  
16 B2 3130 3103           
17 B2 2957 2932           
18 B2 1354 1343           
19 B2 1256 1245           
20 B2 889 882           
21 B2 691 685           
The calculated vibrational frequencies were scaled by 0.9915

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.