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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 3047 28 A1 3019  
2 A1 2927 -10 A1 2937  
3 A1 1768 37 A1 1731  
4 A1 1410 -25 A1 1435  
5 A1 1327 -37 A1 1364  
6 A1 1035 -31 A1 1066  
7 A1 765 -12 A1 777  
8 A1 359 -26 A1 385  
9 A2 2990 27 A2 2963  
10 A2 1407 -19 A2 1426  
11 A2 842 -35 A2 877  
12 A2 32 -45 A2 77  
13 B1 2996 24 B1 2972  
14 B1 1430 -24 B1 1454  
15 B1 1070 -21 B1 1091  
16 B1 466 -18 B1 484  
17 B1 130 4 B1 125  
18 B2 3047 28 B2 3019  
19 B2 2921 -16 B2 2937  
20 B2 1401 -9 B2 1410  
21 B2 1337 -27 B2 1364  
22 B2 1191 -25 B2 1216  
23 B2 851 -40 B2 891  
24 B2 508 -22 B2 530  
The calculated vibrational frequencies were scaled by 0.9515

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.