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

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

HF/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2997 -38 A' 3035  
2 A' 2994 -37 A' 3031  
3 A' 2911 -55 A' 2966  
4 A' 2902 -62 A' 2964  
5 A' 1793 22 A' 1771  
6 A' 1478 18 A' 1460  
7 A' 1467 27 A' 1440  
8 A' 1444 14 A' 1430  
9 A' 1398 23 A' 1375  
10 A' 1285 37 A' 1248  
11 A' 1208 49 A' 1159  
12 A' 1085 25 A' 1060  
13 A' 975 -5 A' 980  
14 A' 857 13 A' 844  
15 A' 632 -7 A' 639  
16 A' 414 -15 A' 429  
17 A' 275 -28 A' 303  
18 A" 2976 -29 A" 3005  
19 A" 2956 -38 A" 2994  
20 A" 1467 7 A" 1460  
21 A" 1454 24 A" 1430  
22 A" 1172 -15 A" 1187  
23 A" 1069 33 A" 1036  
24 A" 611 4 A" 607  
25 A" 171 -16 A" 187  
26 A" 145 9 A" 136  
27 A" 78 -32 A" 110  
The calculated vibrational frequencies were scaled by 0.9104

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.