Zmatrix

Zmatrix - optimized. The first oxygen atom is at the...

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Z-Matrix Construction The first atom is always at the origin. The second is displaced along the x-axis. The third is in the +y direction, with the first three atoms all in the x-y plane. LiH 1.62 Å Li H x r 1 Li 2 H 1.62 1 H 2 O y H θ H O x r θ 1 H 2 O 0.982 1 3 H 0.982 104.5 2 1 H 2 O 2 y H O H O x r θ φ 1 H 2 O 0.960 1 3 O 1.480 104.5 2 1 4 H 0.960 104.5 93.0 3 2 1 Here is the Z-matrix from the Distance Geometry program. This Z-matrix uses a different order than above but is otherwise equivalent. The “1” after each parameter means that the value will be
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Unformatted text preview: optimized. The first oxygen atom is at the origin. O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 O 1.4799479 1 0.000000 0 0.000000 0 1 0 0 H 0.9600627 1 104.500000 1 0.000000 0 1 2 0 H 0.9600042 1 104.500000 1 93.000000 1 2 1 3 CH 3 OH y H H C H H O x r θ φ 1 H 2 O 0.991 1 3 C 1.583 104.5 2 1 4 H 0.983 109.5 60.0 3 2 1 5 H 0.983 109.5 -60.0 3 2 1 6 H 0.983 109.5 180.0 3 2 1...
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This document was uploaded on 02/22/2012.

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