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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2937 -14 A1 2951  
2 A1 2911 49 A1 2862  
3 A1 1511 43 A1 1468  
4 A1 1179 26 A1 1153  
5 A1 975 -29 A1 1004  
6 A1 154 -45 A1 199  
7 A2 1277 17 A2 1260  
8 A2 953 12 A2 941  
9 B1 1258 27 B1 1231  
10 B1 1175 33 B1 1142  
11 B1 939 11 B1 928  
12 B2 2974 1 B2 2973  
13 B2 2887 -47 B2 2934  
14 B2 1481 41 B2 1440  
15 B2 865 -18 B2 883  
16 B2 645 20 B2 625  
17 E 2951 -8 E 2959  
18 E 2894 32 E 2862  
19 E 1479 38 E 1441  
20 E 1298 46 E 1252  
21 E 1235 18 E 1217  
22 E 895 2 E 893  
23 E 752 6 E 746  
The calculated vibrational frequencies were scaled by 0.9125

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.