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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

PBEPBE/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 A 3109 3065   46 A1   3019  
2 A 3044 3000   63 A1   2937  
3 A 2987 2944   1213 A1   1731  
4 A 1766 1741   306 A1   1435  
5 A 1450 1429   65 A1   1364  
6 A 1444 1424   358 A1   1066  
7 A 1354 1334   557 A1   777  
8 A 1056 1041   656 A1   385  
9 A 857 845   -2118 A2   2963  
10 A 773 762   -664 A2   1426  
11 A 367 362   -515 A2   877  
12 A 40 39   -38 A2   77  
13 B 3108 3064   92 B1   2972  
14 B 3050 3007   1553 B1   1454  
15 B 2980 2937   1846 B1   1091  
16 B 1467 1446   962 B1   484  
17 B 1440 1419   1294 B1   125  
18 B 1357 1337   -1682 B2   3019  
19 B 1208 1191   -1746 B2   2937  
20 B 1087 1071   -339 B2   1410  
21 B 860 848   -516 B2   1364  
22 B 515 507   -709 B2   1216  
23 B 471 464   -427 B2   891  
24 B 133 131   -399 B2   530  
The calculated vibrational frequencies were scaled by 0.9857

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.