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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 B2H6 (Diborane)
1Ag D2H
1910171554
InChI=1S/B2H6/c1-3-2-4-1/h1-2H2 INChIKey=KLDBIFITUCWVCC-UHFFFAOYSA-N
CCD/6-31G*
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.8764 |
0.0000 |
0.0000 |
|
0.8764 |
0.0000 |
0.0000 |
B2 |
-0.8764 |
0.0000 |
0.0000 |
|
-0.8764 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.0000 |
0.9782 |
|
0.0000 |
0.0000 |
0.9782 |
H4 |
0.0000 |
0.0000 |
-0.9782 |
|
0.0000 |
0.0000 |
-0.9782 |
H5 |
1.4596 |
1.0415 |
0.0000 |
|
1.4596 |
1.0415 |
0.0000 |
H6 |
1.4596 |
-1.0415 |
0.0000 |
|
1.4596 |
-1.0415 |
0.0000 |
H7 |
-1.4596 |
1.0415 |
0.0000 |
|
-1.4596 |
1.0415 |
0.0000 |
H8 |
-1.4596 |
-1.0415 |
0.0000 |
|
-1.4596 |
-1.0415 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.7529 |
1.3134 |
1.3134 |
1.1936 |
1.1936 |
2.5576 |
2.5576 |
B2 |
1.7529 |
|
1.3134 |
1.3134 |
2.5576 |
2.5576 |
1.1936 |
1.1936 |
H3 |
1.3134 |
1.3134 |
| 1.9565 |
2.0425 |
2.0425 |
2.0425 |
2.0425 |
H4 |
1.3134 |
1.3134 |
1.9565 |
| 2.0425 |
2.0425 |
2.0425 |
2.0425 |
H5 |
1.1936 |
2.5576 |
2.0425 |
2.0425 |
| 2.0829 |
2.9191 |
3.5861 |
H6 |
1.1936 |
2.5576 |
2.0425 |
2.0425 |
2.0829 |
| 3.5861 |
2.9191 |
H7 |
2.5576 |
1.1936 |
2.0425 |
2.0425 |
2.9191 |
3.5861 |
| 2.0829 |
H8 |
2.5576 |
1.1936 |
2.0425 |
2.0425 |
3.5861 |
2.9191 |
2.0829 |
|
Maximum atom distance is 3.5861Å
between atoms H5 and H8.
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 |
H3 |
B2 |
83.715 |
|
B1 |
H4 |
B2 |
83.715 |
H3 |
B1 |
H4 |
96.285 |
|
H3 |
B1 |
H5 |
109.026 |
H3 |
B1 |
H6 |
109.026 |
|
H3 |
B2 |
H4 |
96.285 |
H3 |
B2 |
H7 |
109.026 |
|
H3 |
B2 |
H8 |
109.026 |
H4 |
B1 |
H5 |
109.026 |
|
H4 |
B1 |
H6 |
109.026 |
H4 |
B2 |
H7 |
109.026 |
|
H4 |
B2 |
H8 |
109.026 |
H5 |
B1 |
H6 |
121.509 |
|
H7 |
B2 |
H8 |
121.509 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.