The button Electrostatic Potential will appear in the box below. Insert information for Electrostatic Potential here and below.
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The button Partial Atomic Charges will appear in the box below. Insert information for Partial Atomic Charges here and below.
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The button Bond Length and Angle will appear in the box below. Insert information for Bond Length and Angle here and below.
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The button 745.11 1/cm will appear in the box below. Insert information for 745.11 1/cm here and below.
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The button 1119.39 1/cm will appear in the box below. Insert information for 1119.39 1/cm here and below.
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The button 1600.66 1/cm will appear in the box below. Insert information for 1600.66 1/cm here and below.
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The button 1473.04 1/cm will appear in the box below. Insert information for 1473.04 1/cm here and below.
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The button 3403.50 1/cm will appear in the box below. Insert information for 3403.50 1/cm here and below.
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The button Geometry Optimization will appear in the box below. Insert information for Geometry Optimization here and below.
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The button HOMO will appear in the box below. Insert information for HOMO here and below.
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The button LUMO will appear in the box below. Insert information for LUMO here and below.
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Occupation Number |
Energy (Hartrees) |
Bonding |
Molecular Orbital |
0 |
0.1075 |
antibonding |
|
2 |
-0.3491 |
bonding |
|
2 |
-0.3606 |
bonding |
|
2 |
-0.4531 |
bonding |
|
2 |
-0.4676 |
bonding |
|
2 |
-0.5040 |
bonding |
|
2 |
-0.5243 |
bonding |
|
2 |
-0.5481 |
bonding |
|
2 |
-.5879 |
bonding |
|
2 |
-0.6179 |
bonding |
|
2 |
-0.6542 |
bonding |
|
2 |
-0.6566 |
bonding |
|
2 |
-.07266 |
bonding |
|
2 |
-0.8306 |
bonding |
|
2 |
-0.8590 |
bonding |
|
2 |
-1.0107 |
bonding |
|
2 |
-1.0474 |
bonding |
|
2 |
-1.1201 |
bonding |
|
2 |
-1.1996 |
bonding |
|
2 |
-8.0267 |
nonbonding |
|
2 |
-8.0269 |
nonbonding |
|
2 |
-8.0302 |
nonbonding |
|
2 |
-10.5641 |
nonbonding |
|
2 |
-11.2613 |
nonbonding |
|
2 |
-11.2647 |
nonbonding |
|
2 |
-11.2649 |
nonbonding |
|
2 |
-11.2673 |
nonbonding |
|
2 |
-11.2673 |
nonbonding |
|
2 |
-11.3208 |
nonbonding |
Dipole Moment:
Calculated |
1.306130D |
Theoretical |
1.690D |
C6H5Cl IR Spectrum
Wavenumber (1/cm) |
Bond |
~750 |
C-Cl stretch |
~1100 |
Csp2-H bend |
~1500 |
C=C bend/stretch |
~1600 |
C=C stretch |
~3100 |
Csp2-H stretch |
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using Jmol 12.2.34
2012-08-09 20:37 on Mar 2, 2013.