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)

CISD/3-21G

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 3250 3059           
2 A1 3114 2931           
3 A1 1533 1443           
4 A1 1451 1366   51 A1   1315  
5 A1 1114 1049   5 A1   1044  
6 A1 553 520   -158 A1   678  
7 A1 241 227   -57 A1   284  
8 A2 3208 3020           
9 A2 1523 1434           
10 A2 977 919           
11 A2 63 59           
12 B1 3208 3020           
13 B1 1540 1450           
14 B1 950 894           
15 B1 109 103   -69 B1   172  
16 B2 3248 3058           
17 B2 3108 2926           
18 B2 1513 1424           
19 B2 1428 1344           
20 B2 1008 949           
21 B2 591 556           
The calculated vibrational frequencies were scaled by 0.9413

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.