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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

CISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3064 29 A' 3035  
2 A' 3043 12 A' 3031  
3 A' 2949 -17 A' 2966  
4 A' 2940 -24 A' 2964  
5 A' 1687 -84 A' 1771  
6 A' 1494 34 A' 1460  
7 A' 1474 34 A' 1440  
8 A' 1452 22 A' 1430  
9 A' 1416 41 A' 1375  
10 A' 1262 14 A' 1248  
11 A' 1173 14 A' 1159  
12 A' 1055 -5 A' 1060  
13 A' 960 -20 A' 980  
14 A' 804 -40 A' 844  
15 A' 619 -20 A' 639  
16 A' 404 -25 A' 429  
17 A' 259 -44 A' 303  
18 A" 3029 24 A" 3005  
19 A" 3009 15 A" 2994  
20 A" 1482 22 A" 1460  
21 A" 1472 42 A" 1430  
22 A" 1139 -48 A" 1187  
23 A" 1073 37 A" 1036  
24 A" 573 -34 A" 607  
25 A" 167 -20 A" 187  
26 A" 116 -20 A" 136  
27 A" 85 -25 A" 110  
The calculated vibrational frequencies were scaled by 0.9378

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.