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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3102 119 A' 2983  
2 A' 3101 118 A' 2983  
3 A' 2960 50 A' 2910  
4 A' 2945 35 A' 2910  
5 A' 2935 51 A' 2884  
6 A' 1554 -162 A' 1716  
7 A' 1513 53 A' 1460  
8 A' 1492 70 A' 1422  
9 A' 1484 71 A' 1413  
10 A' 1411 38 A' 1373  
11 A' 1382 36 A' 1346  
12 A' 1330 67 A' 1263  
13 A' 1110 -72 A' 1182  
14 A' 1059 -30 A' 1089  
15 A' 961 -36 A' 997  
16 A' 920 -19 A' 939  
17 A' 715 -45 A' 760  
18 A' 507 -83 A' 590  
19 A' 339 -74 A' 413  
20 A' 198 -62 A' 260  
21 A" 3103 120 A" 2983  
22 A" 3090 107 A" 2983  
23 A" 3055 114 A" 2941  
24 A" 1508 48 A" 1460  
25 A" 1496 83 A" 1413  
26 A" 1241 -22 A" 1263  
27 A" 1073 -35 A" 1108  
28 A" 940 -12 A" 952  
29 A" 743 -25 A" 768  
30 A" 410 -50 A" 460  
31 A" 166 -35 A" 201  
32 A" 114 8 A" 106  
33 A" 49 -38 A" 87  
The calculated vibrational frequencies were scaled by 0.8719

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.