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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3093 142 A1 2951  
2 A1 2997 135 A1 2862  
3 A1 1498 30 A1 1468  
4 A1 1125 -28 A1 1153  
5 A1 977 -27 A1 1004  
6 A1 68 -131 A1 199  
7 A2 1227 -33 A2 1260  
8 A2 952 11 A2 941  
9 B1 1222 -9 B1 1231  
10 B1 1177 35 B1 1142  
11 B1 961 33 B1 928  
12 B2 3107 134 B2 2973  
13 B2 2989 55 B2 2934  
14 B2 1475 35 B2 1440  
15 B2 774 -109 B2 883  
16 B2 676 51 B2 625  
17 E 3099 140 E 2959  
18 E 2991 129 E 2862  
19 E 1475 34 E 1441  
20 E 1279 27 E 1252  
21 E 1204 -13 E 1217  
22 E 908 15 E 893  
23 E 726 -19 E 746  
The calculated vibrational frequencies were scaled by 0.8924

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.