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

B2PLYP/cc-pVTZ

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 3186 3057           
2 A1 3043 2919           
3 A1 1456 1396           
4 A1 1357 1302   -13 A1   1315  
5 A1 1071 1027   -17 A1   1044  
6 A1 681 653   -25 A1   678  
7 A1 279 268   -16 A1   284  
8 A2 3122 2995           
9 A2 1432 1374           
10 A2 886 850           
11 A2 64 62           
12 B1 3124 2997           
13 B1 1458 1398           
14 B1 837 803           
15 B1 133 128   -44 B1   172  
16 B2 3185 3056           
17 B2 3036 2913           
18 B2 1428 1370           
19 B2 1336 1282           
20 B2 931 893           
21 B2 722 693           
The calculated vibrational frequencies were scaled by 0.9594

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.