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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 H2 (Hydrogen diatomic)
1Σg D*H
1910171554
InChI=1S/H2/h1H INChIKey=UFHFLCQGNIYNRP-UHFFFAOYSA-N
B3PW91/cc-pVTZ
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.0000 |
0.0000 |
0.3722 |
H2 |
0.0000 |
0.0000 |
-0.3722 |
Atom - Atom Distances (Å)
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H1 |
H2 |
H1 |
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0.7444 |
H2 |
0.7444 |
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Maximum atom distance is 0.7444Å
between atoms H1 and H2.
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.