Nitro benzene is an aromatic compound. It contains
a nitro and a benzene group, you can see where this molecule got
its name! Back to home page
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NitroBenzene Geometry
The DZV predicted the most accurate geometry. A
table of the molecular geometries predicted at each ab
initio theory level and the experimental values is
below.
Bond Lengths 6-21G
Bond Lengths 6-31G
Bond Lengths DZV
Experimental Bond Length
O-N
.125nm
.123nm
.124nm
.1223nm
N-C
.146nm
.145nm
.146nm
.1486nm
C-C
.138nm
.138nm
.139nm
.1399nm
C-H
.107nm
.107nm
.107nm
.1093nm
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Geometry Bond Angles
The DZV predicted the most accurate geometry for bond
angles as well as bond lengths. The most accurate
(DZV) model is provided to the left.
Bond angles of 6-21G
Bond angles of 6-31G
Bond angles of DZV
Experimental Bond Angle
(Degrees)
O-N-C
117.6
118.3
118.3
118.1
C-C-C
118.6
118.6
118.4
117.7
N-C-C
118.8
118.9
118.8
117.3
O-C-O
124.8
123.4
123.5
125.3
H-C-C
122.0
122.0
121.4
121.15
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HOMO of Nitrobenzene
HOMO
The highest occupied molecular
orbital, orbital 32, is shown in the live figure on
the right.
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LUMO of Nitrobenzene
LUMO
The lowest unoccupied molecular
orbital, orbital 33, is shown on the left.
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Electrostatic Potential in Nitrobenzene
Electrostatic Potential
The highest electron density is
centered around the nitro group. The colors at the
beginning of the rainbow indicate the highest
electron density. The lowest electron density
shown in blue is around the hydrogen atoms in the
benzene.
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Partial Atomic Charges of Nitrobenzene
Partial Atomic Charges
The partial atomic charges are a
result of the uneven electron density shown in the
electrostatic potential map above.
Vibrational Energies
The four most intense vibrational
energies are illustrated below. The IR
spectrum1 for nitro benzene shows all of the
vibrational frequencies and their intensities.
1) Spectral Database for Organic Compounds. http://sdbs.db.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi
(accessed Mar 11, 2014).
Based on template by A.
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