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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3094 143 A1 2951  
2 A1 2996 134 A1 2862  
3 A1 1463 -5 A1 1468  
4 A1 1107 -46 A1 1153  
5 A1 997 -7 A1 1004  
6 A1 101 -98 A1 199  
7 A2 1202 -58 A2 1260  
8 A2 937 -4 A2 941  
9 B1 1202 -29 B1 1231  
10 B1 1146 4 B1 1142  
11 B1 965 37 B1 928  
12 B2 3108 135 B2 2973  
13 B2 2990 56 B2 2934  
14 B2 1441 2 B2 1440  
15 B2 792 -91 B2 883  
16 B2 639 14 B2 625  
17 E 3100 141 E 2959  
18 E 2991 129 E 2862  
19 E 1439 -2 E 1441  
20 E 1250 -2 E 1252  
21 E 1186 -31 E 1217  
22 E 913 20 E 893  
23 E 715 -30 E 746  
The calculated vibrational frequencies were scaled by 0.8955

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.