Structure for 2,5-Dimethyl-3-furanthiol
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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: |
2014-07-17
|
| Contributor(s): |
Ethan Ho
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-706.853159576 hartree
|
| Dipole moment: |
1.5817 debye
|
| Rotational constants: |
2.98180 GHz
1.22799 GHz
0.88437 GHz
|