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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2948 -3 A1 2951  
2 A1 2932 70 A1 2862  
3 A1 1497 29 A1 1468  
4 A1 1129 -24 A1 1153  
5 A1 969 -35 A1 1004  
6 A1 148 -51 A1 199  
7 A2 1268 8 A2 1260  
8 A2 941 -0 A2 941  
9 B1 1245 14 B1 1231  
10 B1 1167 25 B1 1142  
11 B1 934 6 B1 928  
12 B2 2992 19 B2 2973  
13 B2 2906 -28 B2 2934  
14 B2 1462 23 B2 1440  
15 B2 848 -35 B2 883  
16 B2 638 13 B2 625  
17 E 2967 8 E 2959  
18 E 2914 52 E 2862  
19 E 1463 22 E 1441  
20 E 1288 36 E 1252  
21 E 1221 4 E 1217  
22 E 888 -5 E 893  
23 E 733 -13 E 746  
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.