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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2994 11 A' 2983  
2 A' 2967 -16 A' 2983  
3 A' 2913 3 A' 2910  
4 A' 2903 -7 A' 2910  
5 A' 2894 10 A' 2884  
6 A' 1753 37 A' 1716  
7 A' 1511 51 A' 1460  
8 A' 1476 54 A' 1422  
9 A' 1467 54 A' 1413  
10 A' 1436 63 A' 1373  
11 A' 1410 64 A' 1346  
12 A' 1358 95 A' 1263  
13 A' 1162 -20 A' 1182  
14 A' 1099 10 A' 1089  
15 A' 972 -25 A' 997  
16 A' 915 -24 A' 939  
17 A' 727 -33 A' 760  
18 A' 567 -23 A' 590  
19 A' 392 -21 A' 413  
20 A' 250 -10 A' 260  
21 A" 2976 -7 A" 2983  
22 A" 2948 -35 A" 2983  
23 A" 2920 -21 A" 2941  
24 A" 1513 53 A" 1460  
25 A" 1495 82 A" 1413  
26 A" 1295 32 A" 1263  
27 A" 1145 37 A" 1108  
28 A" 983 31 A" 952  
29 A" 766 -2 A" 768  
30 A" 483 23 A" 460  
31 A" 196 -5 A" 201  
32 A" 111 5 A" 106  
33 A" 51 -36 A" 87  
The calculated vibrational frequencies were scaled by 0.9056

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.