Optimization of H2O


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Units are Angstrom for bonds and degrees for angles

     Type          Name      I     J     K     L     M      Value       Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 0.97586 0.01866
2 Stretch 1 3 0.97586 0.01866
3 Bend 2 1 3 108.30143 3.78124

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You can see the bond lengths in terms of Angstrom.

 internuclear distances
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center one | center two | atomic units | a.u.
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2 H | 1 O | 1.84411 | 1.84411
3 H | 1 O | 1.84411 | 1.84411
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number of included internuclear distances: 2
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Those are expressed by a.u.