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The bond lengths of
nitrobenzene in Angstroms, as reported by the DZV level of calculation.
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Molecular
Geometry
The Jmol image to the right shows all of the calculated bond
lengths in nitrobenzene. Below is a table of the literature
values of the average bond lengths (in Angstroms).
Level of Theory
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C-C Bond Length (Angstroms)
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C-H Bond Length (Angstroms)
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C-N Bond Length (Angstroms)
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N-O Bond Length (Angstroms)
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AM1
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1.43
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1.08
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1.29
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1.34
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PM3
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1.43
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1.08
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1.29
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1.34
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6-21G
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1.38
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1.07
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1.46
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1.25
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6-31G
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1.39
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1.07
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1.45
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1.23
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DZV
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1.39
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1.07
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1.45
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1.23
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Literature Value
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1.39
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1.093
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1.486
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1.223
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The bond angles of
Nitrobenzene at the DZV level. |
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The Jmol image to the left shows the calculated bond angles for
nitrobenzene. Below is a table of the literature values of the
average bond angles.
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Highest
Occupied
Molecular
Orbital
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The highest occupied
molecular orbital (HOMO) for nitrobenzene. |
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The lowest unoccupied
molecular orbital (LUMO) for nitrobenzene. |
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Lowest Unoccupied Molecular Orbital
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A mapping of the
electrostatic potential for nitrobenzene. Note the overall dipole
character of the molecule, with the negative charge resting near the O
atoms and the partial positive charge on the ring.
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