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

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

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3035 52 A' 2983  
2 A' 3020 37 A' 2983  
3 A' 2951 41 A' 2910  
4 A' 2937 27 A' 2910  
5 A' 2928 44 A' 2884  
6 A' 1584 -132 A' 1716  
7 A' 1520 60 A' 1460  
8 A' 1486 64 A' 1422  
9 A' 1480 67 A' 1413  
10 A' 1427 54 A' 1373  
11 A' 1391 45 A' 1346  
12 A' 1332 69 A' 1263  
13 A' 1145 -37 A' 1182  
14 A' 1080 -9 A' 1089  
15 A' 968 -29 A' 997  
16 A' 907 -32 A' 939  
17 A' 714 -46 A' 760  
18 A' 558 -32 A' 590  
19 A' 389 -24 A' 413  
20 A' 247 -13 A' 260  
21 A" 3027 44 A" 2983  
22 A" 3001 18 A" 2983  
23 A" 2963 22 A" 2941  
24 A" 1524 64 A" 1460  
25 A" 1505 92 A" 1413  
26 A" 1285 22 A" 1263  
27 A" 1133 25 A" 1108  
28 A" 976 24 A" 952  
29 A" 768 0 A" 768  
30 A" 473 13 A" 460  
31 A" 184 -17 A" 201  
32 A" 128 22 A" 106  
33 A" 67 -20 A" 87  
The calculated vibrational frequencies were scaled by 0.9513

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.