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

Compare vibrational frequencies in CCCBDB for CH3COCH2CH3 (2-Butanone)

HF/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2974 -9 A' 2983  
2 A' 2934 -49 A' 2983  
3 A' 2882 -28 A' 2910  
4 A' 2877 -33 A' 2910  
5 A' 2860 -24 A' 2884  
6 A' 1798 82 A' 1716  
7 A' 1469 9 A' 1460  
8 A' 1441 19 A' 1422  
9 A' 1433 20 A' 1413  
10 A' 1403 30 A' 1373  
11 A' 1388 42 A' 1346  
12 A' 1366 103 A' 1263  
13 A' 1170 -12 A' 1182  
14 A' 1085 -4 A' 1089  
15 A' 965 -32 A' 997  
16 A' 926 -13 A' 939  
17 A' 744 -16 A' 760  
18 A' 577 -13 A' 590  
19 A' 387 -26 A' 413  
20 A' 240 -20 A' 260  
21 A" 2948 -35 A" 2983  
22 A" 2924 -59 A" 2983  
23 A" 2882 -59 A" 2941  
24 A" 1462 2 A" 1460  
25 A" 1453 40 A" 1413  
26 A" 1267 4 A" 1263  
27 A" 1126 18 A" 1108  
28 A" 940 -12 A" 952  
29 A" 742 -26 A" 768  
30 A" 470 10 A" 460  
31 A" 213 12 A" 201  
32 A" 101 -5 A" 106  
33 A" 17 -70 A" 87  
The calculated vibrational frequencies were scaled by 0.9086

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.