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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

QCISD/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 3236 3046   27 A1   3019  
2 A1 3111 2929   -8 A1   2937  
3 A1 1828 1721   -10 A1   1731  
4 A1 1531 1441   6 A1   1435  
5 A1 1444 1359   -5 A1   1364  
6 A1 1114 1048   -18 A1   1066  
7 A1 811 764   -13 A1   777  
8 A1 381 358   -27 A1   385  
9 A2 3179 2993   30 A2   2963  
10 A2 1526 1437   11 A2   1426  
11 A2 920 866   -11 A2   877  
12 A2 52 49   -28 A2   77  
13 B1 3185 2998   26 B1   2972  
14 B1 1546 1455   1 B1   1454  
15 B1 1151 1083   -8 B1   1091  
16 B1 489 460   -24 B1   484  
17 B1 136 128   3 B1   125  
18 B2 3234 3045   26 B2   3019  
19 B2 3106 2924   -13 B2   2937  
20 B2 1525 1436   26 B2   1410  
21 B2 1450 1365   1 B2   1364  
22 B2 1283 1208   -8 B2   1216  
23 B2 926 872   -19 B2   891  
24 B2 537 506   -24 B2   530  
The calculated vibrational frequencies were scaled by 0.9414

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.