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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
B2PLYP=FULL/6-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
0.1366 |
|
0.1366 |
0.0000 |
0.0000 |
H2 |
0.0000 |
0.5811 |
-1.0123 |
|
-1.0123 |
0.0000 |
0.5811 |
H3 |
0.0000 |
-0.5811 |
-1.0123 |
|
-1.0123 |
0.0000 |
-0.5811 |
H4 |
-1.0573 |
0.0000 |
0.6709 |
|
0.6709 |
-1.0573 |
0.0000 |
H5 |
1.0573 |
0.0000 |
0.6709 |
|
0.6709 |
1.0573 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
H2 |
H3 |
H4 |
H5 |
B1 |
|
1.2874 |
1.2874 |
1.1847 |
1.1847 |
H2 |
1.2874 |
|
1.1622 |
2.0709 |
2.0709 |
H3 |
1.2874 |
1.1622 |
| 2.0709 |
2.0709 |
H4 |
1.1847 |
2.0709 |
2.0709 |
| 2.1147 |
H5 |
1.1847 |
2.0709 |
2.0709 |
2.1147 |
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Maximum atom distance is 2.1147Å
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 |
53.665 |
|
H2 |
B1 |
H4 |
113.732 |
H2 |
B1 |
H5 |
113.732 |
|
H3 |
B1 |
H4 |
113.732 |
H3 |
B1 |
H5 |
113.732 |
|
H4 |
B1 |
H5 |
126.381 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.