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

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

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3056 73 A' 2983  
2 A' 3028 45 A' 2983  
3 A' 2954 44 A' 2910  
4 A' 2935 25 A' 2910  
5 A' 2909 25 A' 2884  
6 A' 1728 12 A' 1716  
7 A' 1456 -4 A' 1460  
8 A' 1423 1 A' 1422  
9 A' 1407 -6 A' 1413  
10 A' 1367 -6 A' 1373  
11 A' 1335 -11 A' 1346  
12 A' 1313 50 A' 1263  
13 A' 1143 -39 A' 1182  
14 A' 1069 -20 A' 1089  
15 A' 973 -24 A' 997  
16 A' 901 -38 A' 939  
17 A' 735 -25 A' 760  
18 A' 563 -27 A' 590  
19 A' 384 -29 A' 413  
20 A' 238 -22 A' 260  
21 A" 3032 49 A" 2983  
22 A" 2998 15 A" 2983  
23 A" 2939 -2 A" 2941  
24 A" 1451 -9 A" 1460  
25 A" 1432 19 A" 1413  
26 A" 1231 -32 A" 1263  
27 A" 1083 -25 A" 1108  
28 A" 910 -42 A" 952  
29 A" 724 -44 A" 768  
30 A" 450 -10 A" 460  
31 A" 189 -12 A" 201  
32 A" 100 -6 A" 106  
33 A" 19 -68 A" 87  
The calculated vibrational frequencies were scaled by 0.9835

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.