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)

B2PLYP=FULLultrafine/6-311G*

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 3201 3201           
2 A1 3058 3058           
3 A1 1475 1475           
4 A1 1398 1398   83 A1   1315  
5 A1 1096 1096   52 A1   1044  
6 A1 680 680   2 A1   678  
7 A1 286 286   2 A1   284  
8 A2 3138 3138           
9 A2 1447 1447           
10 A2 917 917           
11 A2 46 46           
12 B1 3139 3139           
13 B1 1474 1474           
14 B1 879 879           
15 B1 129 129   -43 B1   172  
16 B2 3200 3200           
17 B2 3052 3052           
18 B2 1445 1445           
19 B2 1375 1375           
20 B2 959 959           
21 B2 719 719           
The calculated vibrational frequencies were scaled by 1

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.