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 C2H6O2S (Dimethyl sulfone)

LSDA/6-31G**

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 3127 3069   51 A1   3018 B1 & B2 reversed
2 A1 3010 2954   18 A1   2936  
3 A1 1398 1372   -79 A1   1451  
4 A1 1293 1269   -68 A1   1337  
5 A1 1143 1121   0 A1   1121  
6 A1 976 958   -55 A1   1013  
7 A1 678 666   -37 A1   703  
8 A1 467 458   -38 A1   496  
9 A1 259 254   -40 A1   294  
10 A2 3128 3069   45 A2   3024  
11 A2 1383 1358   -47 A2   1405  
12 A2 891 874   -63 A2   937  
13 A2 269 264   -62 A2   326  
14 A2 188 185    A2     CH3 torsion
15 B1 3131 3072   47 B1   3025 B1 & B2 reversed
16 B1 1405 1379   -49 B1   1428 B1 & B2 reversed
17 B1 1344 1319   50 B1   1269 B1 & B2 reversed
18 B1 954 936   -50 B1   986 B1 & B2 reversed
19 B1 343 337   -59 B1   396 B1 & B2 reversed
20 B1 220 216   -46 B1   262 B1 & B2 reversed
21 B2 3126 3068   51 B2   3017 B1 & B2 reversed
22 B2 3008 2952   16 B2   2936 B1 & B2 reversed
23 B2 1386 1360   -78 B2   1438 B1 & B2 reversed
24 B2 1273 1249   -73 B2   1322 B1 & B2 reversed
25 B2 914 897   -61 B2   958 B1 & B2 reversed
26 B2 733 720   -51 B2   771 B1 & B2 reversed
27 B2 427 419   -46 B2   465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9813

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.