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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

CISD/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3038 3 A' 3035  
2 A' 3034 3 A' 3031  
3 A' 2936 -30 A' 2966  
4 A' 2930 -34 A' 2964  
5 A' 1795 24 A' 1771  
6 A' 1468 8 A' 1460  
7 A' 1450 10 A' 1440  
8 A' 1436 6 A' 1430  
9 A' 1379 4 A' 1375  
10 A' 1270 22 A' 1248  
11 A' 1190 31 A' 1159  
12 A' 1078 18 A' 1060  
13 A' 970 -10 A' 980  
14 A' 854 10 A' 844  
15 A' 630 -9 A' 639  
16 A' 411 -18 A' 429  
17 A' 280 -23 A' 303  
18 A" 3011 6 A" 3005  
19 A" 2997 3 A" 2994  
20 A" 1456 -4 A" 1460  
21 A" 1438 8 A" 1430  
22 A" 1158 -29 A" 1187  
23 A" 1046 10 A" 1036  
24 A" 594 -13 A" 607  
25 A" 175 -12 A" 187  
26 A" 152 16 A" 136  
27 A" 66 -44 A" 110  
The calculated vibrational frequencies were scaled by 0.9253

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.