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

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

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3073 90 A' 2983  
2 A' 3066 83 A' 2983  
3 A' 2940 30 A' 2910  
4 A' 2918 8 A' 2910  
5 A' 2912 28 A' 2884  
6 A' 1739 23 A' 1716  
7 A' 1498 38 A' 1460  
8 A' 1479 57 A' 1422  
9 A' 1478 65 A' 1413  
10 A' 1419 46 A' 1373  
11 A' 1393 47 A' 1346  
12 A' 1352 89 A' 1263  
13 A' 1128 -54 A' 1182  
14 A' 1065 -24 A' 1089  
15 A' 962 -35 A' 997  
16 A' 935 -4 A' 939  
17 A' 731 -29 A' 760  
18 A' 519 -71 A' 590  
19 A' 343 -70 A' 413  
20 A' 204 -56 A' 260  
21 A" 3070 87 A" 2983  
22 A" 3056 73 A" 2983  
23 A" 3029 88 A" 2941  
24 A" 1493 33 A" 1460  
25 A" 1479 66 A" 1413  
26 A" 1237 -26 A" 1263  
27 A" 1084 -24 A" 1108  
28 A" 945 -7 A" 952  
29 A" 745 -23 A" 768  
30 A" 429 -31 A" 460  
31 A" 172 -29 A" 201  
32 A" 111 5 A" 106  
33 A" 49 -38 A" 87  
The calculated vibrational frequencies were scaled by 0.8165

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.