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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for HDO (Water-d1)
1A1 C2V
1910171554
InChI=1S/H2O/h1H2/i/hD INChIKey=XLYOFNOQVPJJNP-DYCDLGHISA-N
TPSSh/aug-cc-pVQZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.1178 |
0.0000 |
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-0.0000 |
-0.1178 |
0.0000 |
H2 |
0.7618 |
-0.4713 |
0.0000 |
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-0.7617 |
0.4714 |
0.0000 |
H3 |
-0.7618 |
-0.4713 |
0.0000 |
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0.7618 |
0.4713 |
0.0000 |
Atom - Atom Distances (Å)
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O1 |
H2 |
H3 |
O1 |
|
0.9630 |
0.9630 |
H2 |
0.9630 |
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1.5235 |
H3 |
0.9630 |
1.5235 |
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Maximum atom distance is 1.5235Å
between atoms H2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H2 |
O1 |
H3 |
104.563 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.