return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3085 50 A' 3035  
2 A' 3073 42 A' 3031  
3 A' 2955 -11 A' 2966  
4 A' 2951 -13 A' 2964  
5 A' 1679 -92 A' 1771  
6 A' 1470 10 A' 1460  
7 A' 1447 7 A' 1440  
8 A' 1428 -2 A' 1430  
9 A' 1382 7 A' 1375  
10 A' 1235 -13 A' 1248  
11 A' 1154 -5 A' 1159  
12 A' 1027 -33 A' 1060  
13 A' 954 -26 A' 980  
14 A' 798 -46 A' 844  
15 A' 617 -22 A' 639  
16 A' 401 -28 A' 429  
17 A' 257 -46 A' 303  
18 A" 3043 38 A" 3005  
19 A" 3027 33 A" 2994  
20 A" 1457 -3 A" 1460  
21 A" 1452 22 A" 1430  
22 A" 1119 -68 A" 1187  
23 A" 1048 12 A" 1036  
24 A" 571 -36 A" 607  
25 A" 174 -13 A" 187  
26 A" 89 -47 A" 136  
27 A" 48 -62 A" 110  
The calculated vibrational frequencies were scaled by 0.9577

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.