return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3050 15 A' 3035  
2 A' 3028 -3 A' 3031  
3 A' 2930 -36 A' 2966  
4 A' 2913 -51 A' 2964  
5 A' 1679 -92 A' 1771  
6 A' 1484 24 A' 1460  
7 A' 1461 21 A' 1440  
8 A' 1452 22 A' 1430  
9 A' 1414 39 A' 1375  
10 A' 1268 20 A' 1248  
11 A' 1182 23 A' 1159  
12 A' 1066 6 A' 1060  
13 A' 962 -18 A' 980  
14 A' 803 -41 A' 844  
15 A' 610 -29 A' 639  
16 A' 396 -33 A' 429  
17 A' 249 -54 A' 303  
18 A" 3018 13 A" 3005  
19 A" 2989 -5 A" 2994  
20 A" 1478 18 A" 1460  
21 A" 1466 36 A" 1430  
22 A" 1150 -37 A" 1187  
23 A" 1083 47 A" 1036  
24 A" 587 -20 A" 607  
25 A" 166 -21 A" 187  
26 A" 118 -18 A" 136  
27 A" 90 -20 A" 110  
The calculated vibrational frequencies were scaled by 0.9004

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.