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

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

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3049 66 A' 2983  
2 A 3037 54 A' 2983  
3 A 3028 118 A' 2910  
4 A 3006 96 A' 2910  
5 A 2953 69 A' 2884  
6 A 2944 1228 A' 1716  
7 A 2930 1470 A' 1460  
8 A 2913 1491 A' 1422  
9 A 1683 270 A' 1413  
10 A 1473 100 A' 1373  
11 A 1470 124 A' 1346  
12 A 1451 188 A' 1263  
13 A 1446 264 A' 1182  
14 A 1437 348 A' 1089  
15 A 1390 393 A' 997  
16 A 1364 425 A' 939  
17 A 1341 581 A' 760  
18 A 1247 657 A' 590  
19 A 1163 750 A' 413  
20 A 1104 844 A' 260  
21 A 1079 -1904 A" 2983  
22 A 977 -2006 A" 2983  
23 A 929 -2012 A" 2941  
24 A 924 -536 A" 1460  
25 A 747 -666 A" 1413  
26 A 741 -522 A" 1263  
27 A 565 -543 A" 1108  
28 A 449 -503 A" 952  
29 A 387 -381 A" 768  
30 A 243 -217 A" 460  
31 A 207 6 A" 201  
32 A 103 -3 A" 106  
33 A 36 -51 A" 87  
The calculated vibrational frequencies were scaled by 0.943

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.