Structure for 3-Nitrobenzyl radical
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IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure
are shown in the plot below. These data are not adjusted for any expected
biases in the computational method.
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Additional information about this structure
| Owner: |
Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
|
| Computation date: |
2014-06-21
|
| Contributor(s): |
Ethan Ho
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-475.416400404 hartree
|
| Dipole moment: |
4.5795 debye
|
| Rotational constants: |
2.73458 GHz
1.00721 GHz
0.73609 GHz
|