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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3016 -19 A' 3035  
2 A' 3015 -16 A' 3031  
3 A' 2922 -44 A' 2966  
4 A' 2910 -54 A' 2964  
5 A' 1786 15 A' 1771  
6 A' 1454 -6 A' 1460  
7 A' 1448 8 A' 1440  
8 A' 1424 -6 A' 1430  
9 A' 1382 7 A' 1375  
10 A' 1275 27 A' 1248  
11 A' 1196 37 A' 1159  
12 A' 1076 16 A' 1060  
13 A' 969 -11 A' 980  
14 A' 854 10 A' 844  
15 A' 630 -9 A' 639  
16 A' 412 -17 A' 429  
17 A' 277 -26 A' 303  
18 A" 2999 -6 A" 3005  
19 A" 2973 -21 A" 2994  
20 A" 1446 -14 A" 1460  
21 A" 1434 4 A" 1430  
22 A" 1159 -28 A" 1187  
23 A" 1056 20 A" 1036  
24 A" 607 0 A" 607  
25 A" 175 -12 A" 187  
26 A" 149 13 A" 136  
27 A" 85 -25 A" 110  
The calculated vibrational frequencies were scaled by 0.9106

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.