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)

B1B95/Def2TZVPP

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 3189 3189           
2 A1 3041 3041           
3 A1 1437 1437           
4 A1 1334 1334   19 A1   1315  
5 A1 1056 1056   12 A1   1044  
6 A1 712 712   34 A1   678  
7 A1 280 280   -4 A1   284  
8 A2 3116 3116           
9 A2 1404 1404           
10 A2 861 861           
11 A2 52 52           
12 B1 3118 3118           
13 B1 1434 1434           
14 B1 808 808           
15 B1 125 125   -47 B1   172  
16 B2 3188 3188           
17 B2 3031 3031           
18 B2 1406 1406           
19 B2 1314 1314           
20 B2 910 910           
21 B2 752 752           
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.