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

BLYP/6-31G(2df,p)

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 3094 3077           
2 A1 2948 2932           
3 A1 1397 1389           
4 A1 1287 1280   -35 A1   1315  
5 A1 1026 1020   -24 A1   1044  
6 A1 637 633   -45 A1   678  
7 A1 269 267   -17 A1   284  
8 A2 3014 2998           
9 A2 1358 1351           
10 A2 837 833           
11 A2 49 49           
12 B1 3016 2999           
13 B1 1391 1383           
14 B1 790 786           
15 B1 109 109   -63 B1   172  
16 B2 3092 3075           
17 B2 2937 2921           
18 B2 1366 1358           
19 B2 1266 1259           
20 B2 885 881           
21 B2 672 668           
The calculated vibrational frequencies were scaled by 0.9945

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.