return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

mPW1PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3063 44 A1 3019  
2 A1 2939 2 A1 2937  
3 A1 1771 40 A1 1731  
4 A1 1383 -52 A1 1435  
5 A1 1306 -58 A1 1364  
6 A1 1028 -38 A1 1066  
7 A1 775 -2 A1 777  
8 A1 362 -23 A1 385  
9 A2 3008 45 A2 2963  
10 A2 1380 -46 A2 1426  
11 A2 831 -46 A2 877  
12 A2 31 -46 A2 77  
13 B1 3014 42 B1 2972  
14 B1 1403 -51 B1 1454  
15 B1 1062 -29 B1 1091  
16 B1 471 -13 B1 484  
17 B1 139 14 B1 125  
18 B2 3063 44 B2 3019  
19 B2 2933 -4 B2 2937  
20 B2 1372 -38 B2 1410  
21 B2 1324 -40 B2 1364  
22 B2 1190 -26 B2 1216  
23 B2 849 -42 B2 891  
24 B2 512 -18 B2 530  
The calculated vibrational frequencies were scaled by 0.9583

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.