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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

BLYP/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 3091 3068   49 A1   3019  
2 A 3018 2995   58 A1   2937  
3 A 2968 2946   1215 A1   1731  
4 A 1652 1639   204 A1   1435  
5 A 1475 1464   100 A1   1364  
6 A 1473 1462   396 A1   1066  
7 A 1393 1383   606 A1   777  
8 A 1078 1070   685 A1   385  
9 A 903 896   -2067 A2   2963  
10 A 759 753   -673 A2   1426  
11 A 376 373   -504 A2   877  
12 A 65 64   -13 A2   77  
13 B 3090 3066   94 B1   2972  
14 B 3026 3003   1549 B1   1454  
15 B 2961 2939   1848 B1   1091  
16 B 1494 1482   998 B1   484  
17 B 1468 1457   1332 B1   125  
18 B 1386 1376   -1643 B2   3019  
19 B 1217 1208   -1729 B2   2937  
20 B 1112 1104   -306 B2   1410  
21 B 890 883   -481 B2   1364  
22 B 514 510   -706 B2   1216  
23 B 478 475   -416 B2   891  
24 B 136 135   -395 B2   530  
The calculated vibrational frequencies were scaled by 0.9924

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.