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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2992 41 A1 2951  
2 A1 2961 99 A1 2862  
3 A1 1497 29 A1 1468  
4 A1 1157 4 A1 1153  
5 A1 973 -31 A1 1004  
6 A1 143 -56 A1 199  
7 A2 1256 -4 A2 1260  
8 A2 952 11 A2 941  
9 B1 1231 0 B1 1231  
10 B1 1149 7 B1 1142  
11 B1 920 -8 B1 928  
12 B2 3024 51 B2 2973  
13 B2 2951 17 B2 2934  
14 B2 1476 37 B2 1440  
15 B2 852 -31 B2 883  
16 B2 639 14 B2 625  
17 E 3005 46 E 2959  
18 E 2952 90 E 2862  
19 E 1471 30 E 1441  
20 E 1265 13 E 1252  
21 E 1218 1 E 1217  
22 E 885 -8 E 893  
23 E 746 1 E 746  
The calculated vibrational frequencies were scaled by 0.962

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.