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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2998 47 A1 2951  
2 A1 2963 101 A1 2862  
3 A1 1474 6 A1 1468  
4 A1 1140 -13 A1 1153  
5 A1 978 -26 A1 1004  
6 A1 143 -56 A1 199  
7 A2 1239 -21 A2 1260  
8 A2 934 -7 A2 941  
9 B1 1211 -20 B1 1231  
10 B1 1136 -6 B1 1142  
11 B1 935 7 B1 928  
12 B2 3038 65 B2 2973  
13 B2 2946 12 B2 2934  
14 B2 1449 10 B2 1440  
15 B2 838 -45 B2 883  
16 B2 635 10 B2 625  
17 E 3014 55 E 2959  
18 E 2951 89 E 2862  
19 E 1446 5 E 1441  
20 E 1247 -5 E 1252  
21 E 1199 -18 E 1217  
22 E 887 -6 E 893  
23 E 738 -8 E 746  
The calculated vibrational frequencies were scaled by 0.9612

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.