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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 BH4 (borohydride)
2B2 C2V
1910171554
InChI=1S/BH4/h1H4 INChIKey=RPHDAPRHVMJYOJ-UHFFFAOYSA-N
wB97X-D/6-311G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.1462 |
|
0.1462 |
0.0000 |
0.0000 |
H2 |
0.0000 |
0.5373 |
-1.0251 |
|
-1.0251 |
0.0000 |
0.5373 |
H3 |
0.0000 |
-0.5373 |
-1.0251 |
|
-1.0251 |
0.0000 |
-0.5373 |
H4 |
-1.0691 |
0.0000 |
0.6595 |
|
0.6595 |
-1.0691 |
0.0000 |
H5 |
1.0691 |
0.0000 |
0.6595 |
|
0.6595 |
1.0691 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
H2 |
H3 |
H4 |
H5 |
B1 |
|
1.2887 |
1.2887 |
1.1859 |
1.1859 |
H2 |
1.2887 |
|
1.0746 |
2.0662 |
2.0662 |
H3 |
1.2887 |
1.0746 |
| 2.0662 |
2.0662 |
H4 |
1.1859 |
2.0662 |
2.0662 |
| 2.1381 |
H5 |
1.1859 |
2.0662 |
2.0662 |
2.1381 |
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Maximum atom distance is 2.1381Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
B1 |
H3 |
49.281 |
|
H2 |
B1 |
H4 |
113.165 |
H2 |
B1 |
H5 |
113.165 |
|
H3 |
B1 |
H4 |
113.165 |
H3 |
B1 |
H5 |
113.165 |
|
H4 |
B1 |
H5 |
128.710 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.