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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3051 32 A1 3019  
2 A1 2933 -4 A1 2937  
3 A1 1666 -65 A1 1731  
4 A1 1454 19 A1 1435  
5 A1 1384 20 A1 1364  
6 A1 1070 4 A1 1066  
7 A1 766 -11 A1 777  
8 A1 371 -14 A1 385  
9 A2 2986 23 A2 2963  
10 A2 1455 29 A2 1426  
11 A2 898 21 A2 877  
12 A2 52 -25 A2 77  
13 B1 2993 21 B1 2972  
14 B1 1473 19 B1 1454  
15 B1 1107 16 B1 1091  
16 B1 477 -7 B1 484  
17 B1 131 6 B1 125  
18 B2 3050 31 B2 3019  
19 B2 2926 -11 B2 2937  
20 B2 1448 38 B2 1410  
21 B2 1378 14 B2 1364  
22 B2 1222 6 B2 1216  
23 B2 894 3 B2 891  
24 B2 512 -18 B2 530  
The calculated vibrational frequencies were scaled by 0.962

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.