Structure for [1,1,1-2H3]-4-Benzyloxy-2-butanone
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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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Note: Numeric values for the IR frequencies are
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: |
2015-07-07
|
| Contributor(s): |
Yvonne Niyonzima
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-578.036673140 hartree
|
| Dipole moment: |
1.5880 debye
|
| Rotational constants: |
2.88639 GHz
0.25008 GHz
0.23387 GHz
|