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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

QCISD(T)/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3060 25 A' 3035  
2 A' 3059 28 A' 3031  
3 A' 2953 -13 A' 2966  
4 A' 2951 -13 A' 2964  
5 A' 1758 -13 A' 1771  
6 A' 1476 16 A' 1460  
7 A' 1456 16 A' 1440  
8 A' 1440 10 A' 1430  
9 A' 1381 6 A' 1375  
10 A' 1260 12 A' 1248  
11 A' 1176 17 A' 1159  
12 A' 1052 -8 A' 1060  
13 A' 965 -15 A' 980  
14 A' 832 -12 A' 844  
15 A' 621 -18 A' 639  
16 A' 408 -21 A' 429  
17 A' 279 -24 A' 303  
18 A" 3033 28 A" 3005  
19 A" 3023 29 A" 2994  
20 A" 1466 6 A" 1460  
21 A" 1456 26 A" 1430  
22 A" 1143 -44 A" 1187  
23 A" 1041 5 A" 1036  
24 A" 575 -32 A" 607  
25 A" 173 -14 A" 187  
26 A" 153 17 A" 136  
27 A" 57 -53 A" 110  
The calculated vibrational frequencies were scaled by 0.9593

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.