Structure for 2a,4a,6a-Triaza-6b-phosphacyclopenta[cd]pentalene, hexahydro-, 6b-sulfide
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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: |
2015-07-09
|
| Contributor(s): |
Avi Newman
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-1139.65778042 hartree
|
| Dipole moment: |
6.5607 debye
|
| Rotational constants: |
1.11060 GHz
0.95478 GHz
0.86463 GHz
|