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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

MP2=FULL/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3048 29 A1 3019  
2 A1 2941 4 A1 2937  
3 A1 1697 -34 A1 1731  
4 A1 1418 -17 A1 1435  
5 A1 1324 -40 A1 1364  
6 A1 1033 -33 A1 1066  
7 A1 773 -4 A1 777  
8 A1 362 -23 A1 385  
9 A2 2999 36 A2 2963  
10 A2 1417 -9 A2 1426  
11 A2 844 -33 A2 877  
12 A2 38 -39 A2 77  
13 B1 3005 33 B1 2972  
14 B1 1439 -15 B1 1454  
15 B1 1065 -26 B1 1091  
16 B1 469 -15 B1 484  
17 B1 142 16 B1 125  
18 B2 3047 28 B2 3019  
19 B2 2936 -1 B2 2937  
20 B2 1410 0 B2 1410  
21 B2 1334 -30 B2 1364  
22 B2 1198 -18 B2 1216  
23 B2 857 -34 B2 891  
24 B2 507 -23 B2 530  
The calculated vibrational frequencies were scaled by 0.9494

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.