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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2950 -1 A1 2951  
2 A1 2925 63 A1 2862  
3 A1 1501 33 A1 1468  
4 A1 1172 19 A1 1153  
5 A1 966 -38 A1 1004  
6 A1 148 -51 A1 199  
7 A2 1280 20 A2 1260  
8 A2 951 10 A2 941  
9 B1 1247 16 B1 1231  
10 B1 1170 28 B1 1142  
11 B1 933 5 B1 928  
12 B2 2984 11 B2 2973  
13 B2 2902 -32 B2 2934  
14 B2 1473 34 B2 1440  
15 B2 855 -28 B2 883  
16 B2 648 23 B2 625  
17 E 2963 4 E 2959  
18 E 2909 47 E 2862  
19 E 1472 31 E 1441  
20 E 1291 39 E 1252  
21 E 1228 11 E 1217  
22 E 888 -5 E 893  
23 E 748 2 E 746  
The calculated vibrational frequencies were scaled by 0.9004

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.