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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3018 67 A1 2951  
2 A1 2985 123 A1 2862  
3 A1 1507 39 A1 1468  
4 A1 1134 -19 A1 1153  
5 A1 950 -54 A1 1004  
6 A1 159 -40 A1 199  
7 A2 1246 -14 A2 1260  
8 A2 975 34 A2 941  
9 B1 1239 8 B1 1231  
10 B1 1141 -1 B1 1142  
11 B1 886 -42 B1 928  
12 B2 3051 78 B2 2973  
13 B2 2977 43 B2 2934  
14 B2 1483 43 B2 1440  
15 B2 860 -23 B2 883  
16 B2 629 4 B2 625  
17 E 3032 73 E 2959  
18 E 2977 115 E 2862  
19 E 1477 36 E 1441  
20 E 1262 10 E 1252  
21 E 1217 0 E 1217  
22 E 857 -36 E 893  
23 E 730 -16 E 746  
The calculated vibrational frequencies were scaled by 0.9649

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.