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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/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 A 3307 3003   -16 A1   3019  
2 A 3248 2949   12 A1   2937  
3 A 3188 2895   1164 A1   1731  
4 A 2009 1824   389 A1   1435  
5 A 1566 1421   57 A1   1364  
6 A 1565 1421   355 A1   1066  
7 A 1498 1360   583 A1   777  
8 A 1169 1062   677 A1   385  
9 A 953 865   -2098 A2   2963  
10 A 848 770   -656 A2   1426  
11 A 403 366   -511 A2   877  
12 A 46 42   -35 A2   77  
13 B 3305 3001   29 B1   2972  
14 B 3256 2957   1503 B1   1454  
15 B 3180 2888   1797 B1   1091  
16 B 1587 1441   957 B1   484  
17 B 1557 1413   1288 B1   125  
18 B 1517 1377   -1642 B2   3019  
19 B 1336 1213   -1724 B2   2937  
20 B 1217 1105   -305 B2   1410  
21 B 967 878   -486 B2   1364  
22 B 576 523   -693 B2   1216  
23 B 531 482   -409 B2   891  
24 B 155 141   -389 B2   530  
The calculated vibrational frequencies were scaled by 0.908

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.