Structure for Heptane, 4-ethyl-
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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: |
2015-07-01
|
| Contributor(s): |
Avi Newman
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-355.021047475 hartree
|
| Dipole moment: |
0.0798 debye
|
| Rotational constants: |
1.74530 GHz
0.82355 GHz
0.61386 GHz
|