Flourobenzene

Figure 1: C₆H₅F: (1-6)C, (7-11)H, and (12) F

The bond lengths for atoms 1-12 are in nm.

Atoms	321G	631G	DZV
1-2	0.137	0.138	0.138
2-3	0.138	0.139	0.14
3-4	0.138	0.139	0.14
4-5	0.138	0.139	0.14
5-6	0.138	0.139	0.14
6-1	0.137	0.138	0.138
2-7	0.107	0.107	0.107
3-8	0.107	0.107	0.107
4-9	0.107	0.107	0.107
5-10	0.107	0.107	0.107
6-11	0.107	0.107	0.107
1-12	0.136	0.138	0.138

The three buttons above will show the three different ab initio geometries including there bond lengths and bond angles.

Atom	321G	631G	DZV
1-2-3	119.0°	118.2°	118.1°
2-3-4	120.3°	120.3°	120.3°
3-4-5	119.7°	120.0°	120.0°
4-5-6	120.3°	120.3°	120.3°
5-6-1	119.0°	118.2°	118.1°
6-1-2	121.7°	123.0°	123.2°
12-1-2	119.1°	118.5°	118.4°

The table above shows the bond angles for a molecule of flourobenzene in its three different ab initio levels. Literature values for bond length and angles are to be found from reference (1).

The two buttons below show live displays of flourobenzenes HOMO & LUMO orbitals. The highest occupied molecular orbital (HOMO) was found to be the 25th orbital. The lowest unoccupied molecular orbital (LUMO) was then found to be the 26th orbital.

A live display of the electrostatic potential will be shown on the right if clicking on the button below.

The partial charges of a flourobenzene molecule will appear on the right.

For a view of the IR Spectrum of flourobenzene, follow this link.

Flourobenzene IR Spectrum²

Live Display of Vibrations

Experimental UVVIS values (1/cm)	Actual UVVIS values (~1/cm)
51486.15
53472.26	46511.62
69033.23	40000.01
69470.94	39215.68
78683.93	37735.58
78846.82
80061.08
81845.39
84867.46
84902.28

UV-Vis³

The experimental UV-Vis values were not comparable to the actual UV-Vis values.

Home Page Oxygen Ozone

References:
(1)NIST, http://cccbdb.nist.gov/ (Accessed March 7, 2011)
(2) NIST, http://webbook.nist.gov/cgi/cbook.cgi?ID=C462066&Units=SI&Type=IR-SPEC&Index=1#IR-SPEC (Accessed March 7, 2011)

(3)NIST, http://webbook.nist.gov/cgi/cbook.cgi?ID=C462066&Units=SI&Mask=400#UV-Vis-Spec (Accessed March 7, 2011)

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 12.0.26 2010-11-06 14:33 on Mar 3, 2011.

Using directory /Users/students/Desktop/Lucas & Stef/Flourobenzene/Web Page/Flourobezene
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