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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2982 -37 A1 3019  
2 A1 2886 -51 A1 2937  
3 A1 1811 80 A1 1731  
4 A1 1451 16 A1 1435  
5 A1 1385 21 A1 1364  
6 A1 1072 6 A1 1066  
7 A1 761 -16 A1 777  
8 A1 362 -23 A1 385  
9 A2 2925 -38 A2 2963  
10 A2 1446 20 A2 1426  
11 A2 880 3 A2 877  
12 A2 15 -62 A2 77  
13 B1 2933 -39 B1 2972  
14 B1 1467 13 B1 1454  
15 B1 1116 25 B1 1091  
16 B1 482 -2 B1 484  
17 B1 131 6 B1 125  
18 B2 2980 -39 B2 3019  
19 B2 2878 -59 B2 2937  
20 B2 1444 34 B2 1410  
21 B2 1393 29 B2 1364  
22 B2 1213 -3 B2 1216  
23 B2 880 -11 B2 891  
24 B2 521 -9 B2 530  
The calculated vibrational frequencies were scaled by 0.9044

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.