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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3107 156 A1 2951  
2 A1 3009 147 A1 2862  
3 A1 1494 26 A1 1468  
4 A1 1123 -30 A1 1153  
5 A1 990 -14 A1 1004  
6 A1 92 -107 A1 199  
7 A2 1218 -42 A2 1260  
8 A2 951 10 A2 941  
9 B1 1219 -12 B1 1231  
10 B1 1170 28 B1 1142  
11 B1 967 39 B1 928  
12 B2 3122 149 B2 2973  
13 B2 3002 68 B2 2934  
14 B2 1473 33 B2 1440  
15 B2 787 -96 B2 883  
16 B2 662 37 B2 625  
17 E 3114 155 E 2959  
18 E 3003 141 E 2862  
19 E 1471 30 E 1441  
20 E 1270 18 E 1252  
21 E 1204 -13 E 1217  
22 E 914 21 E 893  
23 E 725 -20 E 746  
The calculated vibrational frequencies were scaled by 0.9136

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.