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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' 3045 62 A' 2983  
2 A' 3030 47 A' 2983  
3 A' 2961 51 A' 2910  
4 A' 2947 37 A' 2910  
5 A' 2938 54 A' 2884  
6 A' 1589 -127 A' 1716  
7 A' 1525 65 A' 1460  
8 A' 1491 69 A' 1422  
9 A' 1485 72 A' 1413  
10 A' 1432 59 A' 1373  
11 A' 1395 49 A' 1346  
12 A' 1337 74 A' 1263  
13 A' 1149 -33 A' 1182  
14 A' 1084 -5 A' 1089  
15 A' 972 -25 A' 997  
16 A' 910 -29 A' 939  
17 A' 716 -44 A' 760  
18 A' 560 -30 A' 590  
19 A' 390 -23 A' 413  
20 A' 248 -12 A' 260  
21 A" 3037 54 A" 2983  
22 A" 3011 28 A" 2983  
23 A" 2973 32 A" 2941  
24 A" 1529 69 A" 1460  
25 A" 1510 97 A" 1413  
26 A" 1289 26 A" 1263  
27 A" 1137 29 A" 1108  
28 A" 979 27 A" 952  
29 A" 771 3 A" 768  
30 A" 474 14 A" 460  
31 A" 185 -16 A" 201  
32 A" 129 23 A" 106  
33 A" 68 -19 A" 87  
The calculated vibrational frequencies were scaled by 0.9545

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.