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

B2PLYP/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 3208 3072           
2 A1 3049 2920           
3 A1 1432 1371           
4 A1 1331 1275   -40 A1   1315  
5 A1 1059 1014   -30 A1   1044  
6 A1 676 647   -31 A1   678  
7 A1 276 265   -19 A1   284  
8 A2 3145 3012           
9 A2 1409 1349           
10 A2 874 837           
11 A2 48 46           
12 B1 3146 3013           
13 B1 1435 1374           
14 B1 826 791           
15 B1 127 121   -51 B1   172  
16 B2 3206 3071           
17 B2 3042 2914           
18 B2 1402 1343           
19 B2 1309 1253           
20 B2 921 882           
21 B2 716 686           
The calculated vibrational frequencies were scaled by 0.9577

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.