return to home page

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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2942 -9 A1 2951  
2 A1 2916 54 A1 2862  
3 A1 1511 43 A1 1468  
4 A1 1179 26 A1 1153  
5 A1 962 -42 A1 1004  
6 A1 145 -54 A1 199  
7 A2 1293 33 A2 1260  
8 A2 965 24 A2 941  
9 B1 1257 26 B1 1231  
10 B1 1177 35 B1 1142  
11 B1 920 -8 B1 928  
12 B2 2973 -0 B2 2973  
13 B2 2903 -31 B2 2934  
14 B2 1484 45 B2 1440  
15 B2 864 -19 B2 883  
16 B2 648 23 B2 625  
17 E 2954 -5 E 2959  
18 E 2906 44 E 2862  
19 E 1483 42 E 1441  
20 E 1299 47 E 1252  
21 E 1239 22 E 1217  
22 E 884 -9 E 893  
23 E 752 6 E 746  
The calculated vibrational frequencies were scaled by 0.9029

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.