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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for BH4 (borohydride)
2B2 C2V
1910171554
InChI=1S/BH4/h1H4 INChIKey=RPHDAPRHVMJYOJ-UHFFFAOYSA-N
wB97X-D/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 |
0.1374 |
|
0.1374 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.5733 |
-1.0092 |
|
-1.0092 |
0.0000 |
0.5733 |
| H3 |
0.0000 |
-0.5733 |
-1.0092 |
|
-1.0092 |
0.0000 |
-0.5733 |
| H4 |
-1.0662 |
0.0000 |
0.6658 |
|
0.6658 |
-1.0662 |
0.0000 |
| H5 |
1.0662 |
0.0000 |
0.6658 |
|
0.6658 |
1.0662 |
0.0000 |
Atom - Atom Distances (Å)
| |
B1 |
H2 |
H3 |
H4 |
H5 |
| B1 |
|
1.2819 |
1.2819 |
1.1900 |
1.1900 |
| H2 |
1.2819 |
|
1.1465 |
2.0666 |
2.0666 |
| H3 |
1.2819 |
1.1465 |
| 2.0666 |
2.0666 |
| H4 |
1.1900 |
2.0666 |
2.0666 |
| 2.1325 |
| H5 |
1.1900 |
2.0666 |
2.0666 |
2.1325 |
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Maximum atom distance is 2.1325Å
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 |
53.129 |
|
H2 |
B1 |
H4 |
113.400 |
|
H2 |
B1 |
H5 |
113.400 |
|
H3 |
B1 |
H4 |
113.400 |
|
H3 |
B1 |
H5 |
113.400 |
|
H4 |
B1 |
H5 |
127.278 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.