return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

PBEPBE/6-31G*

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 3122 3077           
2 A1 2971 2929           
3 A1 1417 1396           
4 A1 1323 1304   -11 A1   1315  
5 A1 1049 1034   -10 A1   1044  
6 A1 677 667   -11 A1   678  
7 A1 276 272   -12 A1   284  
8 A2 3040 2996           
9 A2 1371 1351           
10 A2 865 853           
11 A2 24 24           
12 B1 3041 2998           
13 B1 1405 1385           
14 B1 825 813           
15 B1 110 109   -63 B1   172  
16 B2 3120 3076           
17 B2 2960 2918           
18 B2 1382 1362           
19 B2 1301 1282           
20 B2 907 894           
21 B2 713 703           
The calculated vibrational frequencies were scaled by 0.9857

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.