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Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

LSDA/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 3101 3063   45 A1   3018 B1 & B2 reversed
2 A1 2993 2956   20 A1   2936  
3 A1 1380 1363   -88 A1   1451  
4 A1 1282 1267   -70 A1   1337  
5 A1 1131 1117   -4 A1   1121  
6 A1 968 956   -57 A1   1013  
7 A1 671 663   -40 A1   703  
8 A1 462 456   -40 A1   496  
9 A1 262 258   -36 A1   294  
10 A2 3107 3069   45 A2   3024  
11 A2 1361 1345   -60 A2   1405  
12 A2 880 869   -68 A2   937  
13 A2 278 275   -51 A2   326  
14 A2 178 176    A2     CH3 torsion
15 B1 3111 3072   47 B1   3025 B1 & B2 reversed
16 B1 1380 1363   -65 B1   1428 B1 & B2 reversed
17 B1 1327 1311   42 B1   1269 B1 & B2 reversed
18 B1 946 935   -51 B1   986 B1 & B2 reversed
19 B1 342 337   -59 B1   396 B1 & B2 reversed
20 B1 215 212   -50 B1   262 B1 & B2 reversed
21 B2 3100 3062   45 B2   3017 B1 & B2 reversed
22 B2 2991 2954   18 B2   2936 B1 & B2 reversed
23 B2 1367 1350   -88 B2   1438 B1 & B2 reversed
24 B2 1262 1246   -76 B2   1322 B1 & B2 reversed
25 B2 907 896   -62 B2   958 B1 & B2 reversed
26 B2 723 714   -57 B2   771 B1 & B2 reversed
27 B2 435 430   -35 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9877

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.