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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
B1B95/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.1188 |
0.0000 |
|
0.0437 |
0.1104 |
0.0000 |
H2 |
0.7587 |
-0.4751 |
0.0000 |
|
0.5305 |
-0.7210 |
0.0000 |
H3 |
-0.7587 |
-0.4751 |
0.0000 |
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-0.8803 |
-0.1625 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
H3 |
O1 |
|
0.9635 |
0.9635 |
H2 |
0.9635 |
|
1.5174 |
H3 |
0.9635 |
1.5174 |
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Maximum atom distance is 1.5174Å
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 |
103.892 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.