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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 BH2 (boron dihydride)
2A1 C2V
1910171554
InChI=1S/BH2/h1H2 INChIKey=IOCVPZINIZVUIL-UHFFFAOYSA-N
BLYP/6-31G*
Point group is C2v
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.1515 |
|
0.1515 |
0.0000 |
0.0000 |
H2 |
0.0000 |
1.0763 |
-0.3788 |
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-0.3788 |
0.0000 |
1.0763 |
H3 |
0.0000 |
-1.0763 |
-0.3788 |
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-0.3788 |
0.0000 |
-1.0763 |
Atom - Atom Distances (Å)
|
B1 |
H2 |
H3 |
B1 |
|
1.1999 |
1.1999 |
H2 |
1.1999 |
| 2.1526 |
H3 |
1.1999 |
2.1526 |
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Maximum atom distance is 2.1526Å
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 |
B1 |
H3 |
127.537 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.