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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3044 9 A' 3035  
2 A' 3026 -5 A' 3031  
3 A' 2915 -51 A' 2966  
4 A' 2908 -56 A' 2964  
5 A' 1679 -92 A' 1771  
6 A' 1490 30 A' 1460  
7 A' 1470 30 A' 1440  
8 A' 1458 28 A' 1430  
9 A' 1423 48 A' 1375  
10 A' 1279 31 A' 1248  
11 A' 1192 33 A' 1159  
12 A' 1072 12 A' 1060  
13 A' 970 -10 A' 980  
14 A' 809 -35 A' 844  
15 A' 612 -27 A' 639  
16 A' 397 -32 A' 429  
17 A' 252 -51 A' 303  
18 A" 3013 8 A" 3005  
19 A" 2990 -4 A" 2994  
20 A" 1480 20 A" 1460  
21 A" 1472 42 A" 1430  
22 A" 1159 -28 A" 1187  
23 A" 1087 51 A" 1036  
24 A" 583 -24 A" 607  
25 A" 168 -19 A" 187  
26 A" 117 -19 A" 136  
27 A" 82 -28 A" 110  
The calculated vibrational frequencies were scaled by 0.9125

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.