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Compare vibrational frequencies in CCCBDB for CH3CSCH3 (Thioacetone)

wB97X-D/cc-pVDZ

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 3184 3033           
2 A1 3051 2906           
3 A1 1499 1428           
4 A1 1410 1343           
5 A1 1325 1262           
6 A1 1029 980           
7 A1 724 690           
8 A1 387 368   5 A1   363  
9 A2 3111 2963           
10 A2 1479 1409           
11 A2 929 885           
12 A2 61i 58i           
13 B1 3117 2969           
14 B1 1504 1432           
15 B1 1084 1033           
16 B1 464 442           
17 B1 126 120   -33 B1   153  
18 B2 3183 3032           
19 B2 3044 2900           
20 B2 1462 1392           
21 B2 1403 1336           
22 B2 1229 1171           
23 B2 938 894           
24 B2 396 377           
The calculated vibrational frequencies were scaled by 0.9526

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.