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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3104 85 A1 3019  
2 A1 2937 -0 A1 2937  
3 A1 1559 -172 A1 1731  
4 A1 1485 50 A1 1435  
5 A1 1385 21 A1 1364  
6 A1 1019 -47 A1 1066  
7 A1 723 -54 A1 777  
8 A1 319 -66 A1 385  
9 A2 3091 128 A2 2963  
10 A2 1492 66 A2 1426  
11 A2 895 18 A2 877  
12 A2 96 19 A2 77  
13 B1 3092 120 B1 2972  
14 B1 1498 44 B1 1454  
15 B1 1046 -45 B1 1091  
16 B1 412 -72 B1 484  
17 B1 131 6 B1 125  
18 B2 3103 84 B2 3019  
19 B2 2936 -1 B2 2937  
20 B2 1495 85 B2 1410  
21 B2 1381 17 B2 1364  
22 B2 1150 -66 B2 1216  
23 B2 888 -3 B2 891  
24 B2 441 -89 B2 530  
The calculated vibrational frequencies were scaled by 0.8719

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.