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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

CCD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3045 10 A' 3035  
2 A' 3044 13 A' 3031  
3 A' 2938 -28 A' 2966  
4 A' 2936 -28 A' 2964  
5 A' 1797 26 A' 1771  
6 A' 1468 8 A' 1460  
7 A' 1447 7 A' 1440  
8 A' 1440 10 A' 1430  
9 A' 1380 5 A' 1375  
10 A' 1275 27 A' 1248  
11 A' 1177 18 A' 1159  
12 A' 1068 8 A' 1060  
13 A' 971 -9 A' 980  
14 A' 844 0 A' 844  
15 A' 627 -12 A' 639  
16 A' 411 -18 A' 429  
17 A' 280 -23 A' 303  
18 A" 3018 13 A" 3005  
19 A" 3008 14 A" 2994  
20 A" 1457 -3 A" 1460  
21 A" 1445 15 A" 1430  
22 A" 1143 -44 A" 1187  
23 A" 1043 7 A" 1036  
24 A" 583 -24 A" 607  
25 A" 173 -14 A" 187  
26 A" 150 14 A" 136  
27 A" 80 -30 A" 110  
The calculated vibrational frequencies were scaled by 0.9465

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.