return to home page

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

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

B2PLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3038 55 A' 2983  
2 A' 3011 28 A' 2983  
3 A' 2941 31 A' 2910  
4 A' 2926 16 A' 2910  
5 A' 2905 21 A' 2884  
6 A' 1708 -8 A' 1716  
7 A' 1470 10 A' 1460  
8 A' 1441 19 A' 1422  
9 A' 1430 17 A' 1413  
10 A' 1387 14 A' 1373  
11 A' 1360 14 A' 1346  
12 A' 1337 74 A' 1263  
13 A' 1156 -26 A' 1182  
14 A' 1075 -14 A' 1089  
15 A' 969 -28 A' 997  
16 A' 916 -23 A' 939  
17 A' 737 -23 A' 760  
18 A' 563 -27 A' 590  
19 A' 384 -29 A' 413  
20 A' 240 -20 A' 260  
21 A" 3019 36 A" 2983  
22 A" 2987 4 A" 2983  
23 A" 2936 -5 A" 2941  
24 A" 1467 7 A" 1460  
25 A" 1449 36 A" 1413  
26 A" 1246 -17 A" 1263  
27 A" 1100 -8 A" 1108  
28 A" 926 -26 A" 952  
29 A" 735 -33 A" 768  
30 A" 451 -9 A" 460  
31 A" 200 -1 A" 201  
32 A" 102 -4 A" 106  
33 A" 18 -69 A" 87  
The calculated vibrational frequencies were scaled by 0.9492

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.