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

Compare vibrational frequencies in CCCBDB for C4H6 (Cyclobutene)

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3093 33 A1 3060  
2 A1 2929 -6 A1 2935  
3 A1 1590 20 A1 1570  
4 A1 1482 32 A1 1450  
5 A1 1207 -69 A1 1276  
6 A1 1093 -93 A1 1186  
7 A1 925 -188 A1 1113  
8 A1 804 -82 A1 886  
9 A2 2962 7 A2 2955  
10 A2 1170 -106 A2 1276  
11 A2 1043 -38 A2 1081  
12 A2 971 121 A2 850  
13 A2 311 -14 A2 325  
14 B1 2977 22 B1 2955  
15 B1 1107 33 B1 1074  
16 B1 863 17 B1 846  
17 B1 672 37 B1 635  
18 B2 3058 11 B2 3047  
19 B2 2919 3 B2 2916  
20 B2 1464 37 B2 1427  
21 B2 1285 -9 B2 1294  
22 B2 1244 30 B2 1214  
23 B2 877 -11 B2 888  
24 B2 815 75 B2 740  
The calculated vibrational frequencies were scaled by 0.9026

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.