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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2994 11 A' 2983  
2 A' 2957 -26 A' 2983  
3 A' 2895 -15 A' 2910  
4 A' 2886 -24 A' 2910  
5 A' 2868 -16 A' 2884  
6 A' 1724 8 A' 1716  
7 A' 1495 35 A' 1460  
8 A' 1469 47 A' 1422  
9 A' 1463 50 A' 1413  
10 A' 1433 60 A' 1373  
11 A' 1417 71 A' 1346  
12 A' 1379 116 A' 1263  
13 A' 1199 17 A' 1182  
14 A' 1104 15 A' 1089  
15 A' 996 -1 A' 997  
16 A' 952 13 A' 939  
17 A' 753 -7 A' 760  
18 A' 578 -12 A' 590  
19 A' 395 -18 A' 413  
20 A' 247 -13 A' 260  
21 A" 2971 -12 A" 2983  
22 A" 2942 -41 A" 2983  
23 A" 2896 -45 A" 2941  
24 A" 1491 31 A" 1460  
25 A" 1476 63 A" 1413  
26 A" 1283 20 A" 1263  
27 A" 1148 40 A" 1108  
28 A" 979 27 A" 952  
29 A" 773 5 A" 768  
30 A" 475 15 A" 460  
31 A" 199 -2 A" 201  
32 A" 97 -9 A" 106  
33 A" 31 -56 A" 87  
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.