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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3049 14 A' 3035  
2 A' 3028 -3 A' 3031  
3 A' 2930 -36 A' 2966  
4 A' 2912 -52 A' 2964  
5 A' 1677 -94 A' 1771  
6 A' 1483 23 A' 1460  
7 A' 1460 20 A' 1440  
8 A' 1451 21 A' 1430  
9 A' 1413 38 A' 1375  
10 A' 1268 20 A' 1248  
11 A' 1182 23 A' 1159  
12 A' 1065 5 A' 1060  
13 A' 961 -19 A' 980  
14 A' 803 -41 A' 844  
15 A' 610 -29 A' 639  
16 A' 395 -34 A' 429  
17 A' 249 -54 A' 303  
18 A" 3018 13 A" 3005  
19 A" 2989 -5 A" 2994  
20 A" 1477 17 A" 1460  
21 A" 1465 35 A" 1430  
22 A" 1149 -38 A" 1187  
23 A" 1082 46 A" 1036  
24 A" 587 -20 A" 607  
25 A" 165 -22 A" 187  
26 A" 118 -18 A" 136  
27 A" 89 -21 A" 110  
The calculated vibrational frequencies were scaled by 0.8999

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.