return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3074 39 A' 3035  
2 A' 3067 36 A' 3031  
3 A' 2964 -2 A' 2966  
4 A' 2954 -10 A' 2964  
5 A' 1717 -54 A' 1771  
6 A' 1498 38 A' 1460  
7 A' 1463 23 A' 1440  
8 A' 1431 1 A' 1430  
9 A' 1379 4 A' 1375  
10 A' 1206 -42 A' 1248  
11 A' 1139 -20 A' 1159  
12 A' 1026 -34 A' 1060  
13 A' 944 -36 A' 980  
14 A' 790 -54 A' 844  
15 A' 611 -28 A' 639  
16 A' 390 -39 A' 429  
17 A' 257 -46 A' 303  
18 A" 3027 22 A" 3005  
19 A" 3023 29 A" 2994  
20 A" 1481 21 A" 1460  
21 A" 1475 45 A" 1430  
22 A" 1117 -70 A" 1187  
23 A" 1055 19 A" 1036  
24 A" 579 -28 A" 607  
25 A" 169 -18 A" 187  
26 A" 73 -63 A" 136  
27 A" 62 -48 A" 110  
The calculated vibrational frequencies were scaled by 0.9612

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.