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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3037 18 A1 3019  
2 A1 2912 -25 A1 2937  
3 A1 1671 -60 A1 1731  
4 A1 1435 -0 A1 1435  
5 A1 1368 4 A1 1364  
6 A1 1059 -7 A1 1066  
7 A1 774 -3 A1 777  
8 A1 367 -18 A1 385  
9 A2 2977 14 A2 2963  
10 A2 1435 9 A2 1426  
11 A2 885 8 A2 877  
12 A2 40 -37 A2 77  
13 B1 2984 12 B1 2972  
14 B1 1455 1 B1 1454  
15 B1 1096 5 B1 1091  
16 B1 475 -9 B1 484  
17 B1 127 2 B1 125  
18 B2 3036 17 B2 3019  
19 B2 2907 -30 B2 2937  
20 B2 1429 19 B2 1410  
21 B2 1363 -1 B2 1364  
22 B2 1223 7 B2 1216  
23 B2 889 -2 B2 891  
24 B2 508 -22 B2 530  
The calculated vibrational frequencies were scaled by 0.9466

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.