Structure for 2-Deoxy-3-C-methyltetraric acid, TMS
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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: |
2015-07-02
|
| Contributor(s): |
Daniel Graham
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-1797.63800070 hartree
|
| Dipole moment: |
2.0599 debye
|
| Rotational constants: |
0.23736 GHz
0.16065 GHz
0.11951 GHz
|