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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

CID/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3054 19 A' 3035  
2 A' 3053 22 A' 3031  
3 A' 2952 -14 A' 2966  
4 A' 2945 -19 A' 2964  
5 A' 1804 33 A' 1771  
6 A' 1475 15 A' 1460  
7 A' 1455 15 A' 1440  
8 A' 1447 17 A' 1430  
9 A' 1391 16 A' 1375  
10 A' 1286 38 A' 1248  
11 A' 1188 29 A' 1159  
12 A' 1079 19 A' 1060  
13 A' 976 -4 A' 980  
14 A' 853 9 A' 844  
15 A' 628 -11 A' 639  
16 A' 410 -19 A' 429  
17 A' 277 -26 A' 303  
18 A" 3033 28 A" 3005  
19 A" 3015 21 A" 2994  
20 A" 1466 6 A" 1460  
21 A" 1450 20 A" 1430  
22 A" 1154 -33 A" 1187  
23 A" 1050 14 A" 1036  
24 A" 591 -16 A" 607  
25 A" 173 -14 A" 187  
26 A" 150 14 A" 136  
27 A" 81 -29 A" 110  
The calculated vibrational frequencies were scaled by 0.9237

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.