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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2950 16 A1 2934  
2 A1 2931 39 A1 2892  
3 A1 1749 -65 A1 1814  
4 A1 1479 9 A1 1470  
5 A1 1439 38 A1 1401  
6 A1 1266 -25 A1 1291  
7 A1 934 -83 A1 1017  
8 A1 837 -11 A1 848  
9 A1 660 -7 A1 667  
10 A2 2993 14 A2 2979  
11 A2 1203 7 A2 1196  
12 A2 956 -207 A2 1163  
13 A2 678 -231 A2 909  
14 B1 3011 6 B1 3005 B1 and B2 switched
15 B1 2980 1 B1 2979  
16 B1 1202 -7 B1 1209  
17 B1 1082 9 B1 1073  
18 B1 727 -7 B1 734  
19 B1 403 8 B1 395  
20 B1 43 -20 B1 63  
21 B2 2931 -3 B2 2934 B1 and B2 switched
22 B2 1432 31 B2 1401  
23 B2 1290 -40 B2 1330  
24 B2 1222 -21 B2 1243  
25 B2 1116 -9 B2 1125  
26 B2 911 -46 B2 957  
27 B2 439 -18 B2 457  
The calculated vibrational frequencies were scaled by 0.9014

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.