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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/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 3308 2986   -33 A1   3019  
2 A 3243 2927   -10 A1   2937  
3 A 3192 2881   1150 A1   1731  
4 A 2020 1823   388 A1   1435  
5 A 1596 1441   77 A1   1364  
6 A 1595 1439   373 A1   1066  
7 A 1530 1381   604 A1   777  
8 A 1182 1067   682 A1   385  
9 A 971 876   -2087 A2   2963  
10 A 845 763   -663 A2   1426  
11 A 402 363   -514 A2   877  
12 A 51 46   -31 A2   77  
13 B 3306 2984   12 B1   2972  
14 B 3252 2935   1481 B1   1454  
15 B 3184 2874   1783 B1   1091  
16 B 1617 1460   976 B1   484  
17 B 1589 1434   1309 B1   125  
18 B 1541 1391   -1628 B2   3019  
19 B 1345 1214   -1723 B2   2937  
20 B 1230 1111   -299 B2   1410  
21 B 977 881   -483 B2   1364  
22 B 575 519   -697 B2   1216  
23 B 531 479   -412 B2   891  
24 B 144 130   -400 B2   530  
The calculated vibrational frequencies were scaled by 0.9026

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.