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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3045 26 A1 3019  
2 A 2996 59 A1 2937  
3 A1 1685 -46 A1 1731  
4 A 1685 250 A1 1435  
5 A1 1317 -47 A1 1364  
6 A 1407 341 A1 1066  
7 A1 765 -12 A1 777  
8 A 1029 644 A1 385  
9 A2 2996 33 A2 2963  
10 A 765 -661 A2 1426  
11 A2 843 -34 A2 877  
12 A 21 -56 A2 77  
13 B1 3002 30 B1 2972  
14 B 3002 1548 B1 1454  
15 B1 1062 -29 B1 1091  
16 B 1429 945 B1 484  
17 B1 136 11 B1 125  
18 B 1326 -1693 B2 3019  
19 B2 2921 -16 B2 2937  
20 B 1062 -348 B2 1410  
21 B2 1326 -38 B2 1364  
22 B 503 -713 B2 1216  
23 B2 853 -38 B2 891  
24 B 136 -394 B2 530  
The calculated vibrational frequencies were scaled by 0.9495

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.