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

Compare vibrational frequencies in CCCBDB for C4H6O (Cyclobutanone)

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2974 40 A1 2934  
2 A1 2909 17 A1 2892  
3 A' 2926 1112 A1 1814  
4 A1 1471 1 A1 1470  
5 A' 1867 466 A1 1401  
6 A1 1251 -40 A1 1291  
7 A' 1422 405 A1 1017  
8 A1 825 -23 A1 848  
9 A' 1203 536 A1 667  
10 A2 2956 -23 A2 2979  
11 A' 932 -264 A2 1196  
12 A2 940 -223 A2 1163  
13 A' 720 -189 A2 909  
14 B1 2974 -31 B1 3005 B1 and B2 switched
15 A' 404 -2575 B1 2979  
16 B1 1203 -6 B1 1209  
17 A" 2956 1883 B1 1073  
18 B1 720 -14 B1 734  
19 A" 1414 1019 B1 395  
20 B1 5i -68 B1 63  
21 A" 1204 -1730 B2 2934 B1 and B2 switched
22 B2 1414 13 B2 1401  
23 A" 1097 -233 B2 1330  
24 B2 1202 -41 B2 1243  
25 A" 898 -227 B2 1125  
26 B2 898 -59 B2 957  
27 A" 452 -5 B2 457  
The calculated vibrational frequencies were scaled by 0.9042

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.