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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2934 -0 A1 2934  
2 A1 2912 20 A1 2892  
3 A1 1763 -51 A1 1814  
4 A1 1492 22 A1 1470  
5 A1 1452 51 A1 1401  
6 A1 1273 -18 A1 1291  
7 A1 939 -78 A1 1017  
8 A1 844 -4 A1 848  
9 A1 665 -2 A1 667  
10 A2 2974 -5 A2 2979  
11 A2 1217 21 A2 1196  
12 A2 967 -196 A2 1163  
13 A2 691 -218 A2 909  
14 B1 2995 -10 B1 3005 B1 and B2 switched
15 B1 2966 -13 B1 2979  
16 B1 1215 6 B1 1209  
17 B1 1124 51 B1 1073  
18 B1 737 3 B1 734  
19 B1 405 10 B1 395  
20 B1 58 -5 B1 63  
21 B2 2912 -22 B2 2934 B1 and B2 switched
22 B2 1444 43 B2 1401  
23 B2 1297 -33 B2 1330  
24 B2 1229 -14 B2 1243  
25 B2 1119 -6 B2 1125  
26 B2 916 -41 B2 957  
27 B2 445 -12 B2 457  
The calculated vibrational frequencies were scaled by 0.9125

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.