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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' 3039 4 A' 3035  
2 A' 3013 -18 A' 3031  
3 A' 2929 -37 A' 2966  
4 A' 2909 -55 A' 2964  
5 A' 1714 -57 A' 1771  
6 A' 1499 39 A' 1460  
7 A' 1469 29 A' 1440  
8 A' 1466 36 A' 1430  
9 A' 1425 50 A' 1375  
10 A' 1286 38 A' 1248  
11 A' 1193 34 A' 1159  
12 A' 1074 14 A' 1060  
13 A' 971 -9 A' 980  
14 A' 817 -27 A' 844  
15 A' 623 -16 A' 639  
16 A' 402 -27 A' 429  
17 A' 253 -50 A' 303  
18 A" 3008 3 A" 3005  
19 A" 2973 -21 A" 2994  
20 A" 1490 30 A" 1460  
21 A" 1473 43 A" 1430  
22 A" 1157 -30 A" 1187  
23 A" 1085 49 A" 1036  
24 A" 590 -17 A" 607  
25 A" 168 -19 A" 187  
26 A" 116 -20 A" 136  
27 A" 91 -19 A" 110  
The calculated vibrational frequencies were scaled by 0.9029

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.