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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2950 16 A1 2934  
2 A1 2933 41 A1 2892  
3 A1 1678 -136 A1 1814  
4 A1 1492 22 A1 1470  
5 A1 1458 57 A1 1401  
6 A1 1232 -59 A1 1291  
7 A1 919 -98 A1 1017  
8 A1 813 -35 A1 848  
9 A1 643 -24 A1 667  
10 A2 2986 7 A2 2979  
11 A2 1193 -3 A2 1196  
12 A2 949 -214 A2 1163  
13 A2 699 -210 A2 909  
14 B1 3005 -0 B1 3005 B1 and B2 switched
15 B1 2978 -1 B1 2979  
16 B1 1187 -22 B1 1209  
17 B1 1093 20 B1 1073  
18 B1 746 12 B1 734  
19 B1 387 -8 B1 395  
20 B1 72 9 B1 63  
21 B2 2931 -3 B2 2934 B1 and B2 switched
22 B2 1450 49 B2 1401  
23 B2 1245 -85 B2 1330  
24 B2 1195 -48 B2 1243  
25 B2 1060 -65 B2 1125  
26 B2 878 -79 B2 957  
27 B2 432 -25 B2 457  
The calculated vibrational frequencies were scaled by 0.9636

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.