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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 B2H4 (Diborane(4) D2d)
1A1 D2D
1910171554
InChI=1S/B2H4/c1-2/h1-2H2 INChIKey=QSJRRLWJRLPVID-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
0.8092 |
|
0.8092 |
0.0000 |
0.0000 |
| B2 |
0.0000 |
0.0000 |
-0.8092 |
|
-0.8092 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0187 |
1.4567 |
|
1.4567 |
-0.1213 |
1.0115 |
| H4 |
0.0000 |
-1.0187 |
1.4567 |
|
1.4567 |
0.1213 |
-1.0115 |
| H5 |
1.0187 |
0.0000 |
-1.4567 |
|
-1.4567 |
1.0115 |
0.1213 |
| H6 |
-1.0187 |
0.0000 |
-1.4567 |
|
-1.4567 |
-1.0115 |
-0.1213 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
H3 |
H4 |
H5 |
H6 |
| B1 |
| 1.6184 |
1.2071 |
1.2071 |
2.4844 |
2.4844 |
| B2 |
1.6184 |
| 2.4844 |
2.4844 |
1.2071 |
1.2071 |
| H3 |
1.2071 |
2.4844 |
| 2.0375 |
3.2502 |
3.2502 |
| H4 |
1.2071 |
2.4844 |
2.0375 |
| 3.2502 |
3.2502 |
| H5 |
2.4844 |
1.2071 |
3.2502 |
3.2502 |
| 2.0375 |
| H6 |
2.4844 |
1.2071 |
3.2502 |
3.2502 |
2.0375 |
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Maximum atom distance is 3.2502Å
between atoms H3 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 |
|
B1 |
B2 |
H5 |
122.441 |
|
B1 |
B2 |
H6 |
122.441 |
|
B2 |
B1 |
H3 |
122.441 |
|
B2 |
B1 |
H4 |
122.441 |
|
H3 |
B1 |
H4 |
115.118 |
|
H5 |
B2 |
H6 |
115.118 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.