Structure for 2-ethyl-1,3,5-trinitrobenzene
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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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avialable in the SD file.
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: |
2015-07-09
|
| Contributor(s): |
Ashley Zhang
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-924.355662372 hartree
|
| Dipole moment: |
1.8460 debye
|
| Rotational constants: |
0.52275 GHz
0.43728 GHz
0.25430 GHz
|