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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3092 57 A' 3035  
2 A' 3063 32 A' 3031  
3 A' 2961 -5 A' 2966  
4 A' 2955 -9 A' 2964  
5 A' 1620 -151 A' 1771  
6 A' 1500 40 A' 1460  
7 A' 1486 46 A' 1440  
8 A' 1442 12 A' 1430  
9 A' 1413 38 A' 1375  
10 A' 1225 -23 A' 1248  
11 A' 1154 -5 A' 1159  
12 A' 1030 -30 A' 1060  
13 A' 931 -49 A' 980  
14 A' 770 -74 A' 844  
15 A' 609 -30 A' 639  
16 A' 402 -27 A' 429  
17 A' 259 -44 A' 303  
18 A" 3052 47 A" 3005  
19 A" 3035 41 A" 2994  
20 A" 1488 28 A" 1460  
21 A" 1483 53 A" 1430  
22 A" 1126 -61 A" 1187  
23 A" 1068 32 A" 1036  
24 A" 558 -49 A" 607  
25 A" 167 -20 A" 187  
26 A" 112 -24 A" 136  
27 A" 79 -31 A" 110  
The calculated vibrational frequencies were scaled by 0.9568

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.