return to home page

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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2970 19 A1 2951  
2 A1 2944 82 A1 2862  
3 A1 1511 43 A1 1468  
4 A1 1147 -6 A1 1153  
5 A1 925 -79 A1 1004  
6 A1 154 -45 A1 199  
7 A2 1278 18 A2 1260  
8 A2 981 40 A2 941  
9 B1 1256 25 B1 1231  
10 B1 1164 22 B1 1142  
11 B1 874 -54 B1 928  
12 B2 3001 28 B2 2973  
13 B2 2931 -3 B2 2934  
14 B2 1481 42 B2 1440  
15 B2 868 -15 B2 883  
16 B2 629 4 B2 625  
17 E 2983 24 E 2959  
18 E 2934 72 E 2862  
19 E 1480 39 E 1441  
20 E 1286 34 E 1252  
21 E 1236 19 E 1217  
22 E 846 -47 E 893  
23 E 730 -16 E 746  
The calculated vibrational frequencies were scaled by 0.9056

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.