Compare vibrational frequencies in CCCBDB for C_{2}H_{6}O_{2}S (Dimethyl sulfone)
MP2/CEP31G*
17 05 22 16 49
Frequency in cm^{1}

Calculated 

Experimental 
Mode Number 
Symmetry 
Frequency 
diff 
Symmetry 
Frequency 
Comment 
1 
A_{1} 
3069 
51 
A_{1} 
3018 
B1 & B2 reversed 
2 
A_{1} 
2948 
12 
A_{1} 
2936 

3 
A_{1} 
1407 
44 
A_{1} 
1451 

4 
A_{1} 
1321 
16 
A_{1} 
1337 

5 
A_{1} 
1084 
37 
A_{1} 
1121 

6 
A_{1} 
979 
34 
A_{1} 
1013 

7 
A_{1} 
660 
43 
A_{1} 
703 

8 
A_{1} 
439 
57 
A_{1} 
496 

9 
A_{1} 
253 
41 
A_{1} 
294 

10 
A_{2} 
3073 
49 
A_{2} 
3024 

11 
A_{2} 
1399 
6 
A_{2} 
1405 

12 
A_{2} 
914 
23 
A_{2} 
937 

13 
A_{2} 
275 
51 
A_{2} 
326 

14 
A_{2} 
158 

A_{2} 

CH3 torsion 
15 
B_{1} 
3076 
51 
B_{1} 
3025 
B1 & B2 reversed 
16 
B_{1} 
1414 
14 
B_{1} 
1428 
B1 & B2 reversed 
17 
B_{1} 
1248 
21 
B_{1} 
1269 
B1 & B2 reversed 
18 
B_{1} 
963 
23 
B_{1} 
986 
B1 & B2 reversed 
19 
B_{1} 
332 
64 
B_{1} 
396 
B1 & B2 reversed 
20 
B_{1} 
199 
63 
B_{1} 
262 
B1 & B2 reversed 
21 
B_{2} 
3067 
50 
B_{2} 
3017 
B1 & B2 reversed 
22 
B_{2} 
2946 
10 
B_{2} 
2936 
B1 & B2 reversed 
23 
B_{2} 
1398 
40 
B_{2} 
1438 
B1 & B2 reversed 
24 
B_{2} 
1302 
20 
B_{2} 
1322 
B1 & B2 reversed 
25 
B_{2} 
925 
33 
B_{2} 
958 
B1 & B2 reversed 
26 
B_{2} 
724 
47 
B_{2} 
771 
B1 & B2 reversed 
27 
B_{2} 
421 
44 
B_{2} 
465 
B1 & B2 reversed 
The calculated vibrational frequencies were scaled by 0.9494
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.