return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3000 -35 A' 3035  
2 A' 2999 -32 A' 3031  
3 A' 2909 -57 A' 2966  
4 A' 2898 -66 A' 2964  
5 A' 1821 50 A' 1771  
6 A' 1475 15 A' 1460  
7 A' 1464 24 A' 1440  
8 A' 1440 10 A' 1430  
9 A' 1397 22 A' 1375  
10 A' 1291 43 A' 1248  
11 A' 1202 43 A' 1159  
12 A' 1082 22 A' 1060  
13 A' 973 -7 A' 980  
14 A' 857 13 A' 844  
15 A' 629 -10 A' 639  
16 A' 409 -20 A' 429  
17 A' 274 -29 A' 303  
18 A" 2984 -21 A" 3005  
19 A" 2959 -35 A" 2994  
20 A" 1466 6 A" 1460  
21 A" 1448 18 A" 1430  
22 A" 1166 -21 A" 1187  
23 A" 1060 24 A" 1036  
24 A" 601 -6 A" 607  
25 A" 171 -16 A" 187  
26 A" 144 8 A" 136  
27 A" 86 -24 A" 110  
The calculated vibrational frequencies were scaled by 0.9026

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.