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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
HF/aug-cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.8954 |
0.0000 |
0.0000 |
|
0.8954 |
0.0000 |
0.0000 |
| B2 |
-0.8954 |
0.0000 |
0.0000 |
|
-0.8954 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.0000 |
0.9810 |
|
0.0000 |
0.0000 |
0.9810 |
| H4 |
0.0000 |
0.0000 |
-0.9810 |
|
0.0000 |
0.0000 |
-0.9810 |
| H5 |
1.4720 |
1.0439 |
0.0000 |
|
1.4720 |
1.0439 |
0.0000 |
| H6 |
1.4720 |
-1.0439 |
0.0000 |
|
1.4720 |
-1.0439 |
0.0000 |
| H7 |
-1.4720 |
1.0439 |
0.0000 |
|
-1.4720 |
1.0439 |
0.0000 |
| H8 |
-1.4720 |
-1.0439 |
0.0000 |
|
-1.4720 |
-1.0439 |
0.0000 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| B1 |
| 1.7908 |
1.3282 |
1.3282 |
1.1925 |
1.1925 |
2.5873 |
2.5873 |
| B2 |
1.7908 |
|
1.3282 |
1.3282 |
2.5873 |
2.5873 |
1.1925 |
1.1925 |
| H3 |
1.3282 |
1.3282 |
| 1.9619 |
2.0539 |
2.0539 |
2.0539 |
2.0539 |
| H4 |
1.3282 |
1.3282 |
1.9619 |
| 2.0539 |
2.0539 |
2.0539 |
2.0539 |
| H5 |
1.1925 |
2.5873 |
2.0539 |
2.0539 |
| 2.0877 |
2.9440 |
3.6091 |
| H6 |
1.1925 |
2.5873 |
2.0539 |
2.0539 |
2.0877 |
| 3.6091 |
2.9440 |
| H7 |
2.5873 |
1.1925 |
2.0539 |
2.0539 |
2.9440 |
3.6091 |
| 2.0877 |
| H8 |
2.5873 |
1.1925 |
2.0539 |
2.0539 |
3.6091 |
2.9440 |
2.0877 |
|
Maximum atom distance is 3.6091Å
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 |
84.778 |
|
B1 |
H4 |
B2 |
84.778 |
|
H3 |
B1 |
H4 |
95.222 |
|
H3 |
B1 |
H5 |
109.024 |
|
H3 |
B1 |
H6 |
109.024 |
|
H3 |
B2 |
H4 |
95.222 |
|
H3 |
B2 |
H7 |
109.024 |
|
H3 |
B2 |
H8 |
109.024 |
|
H4 |
B1 |
H5 |
109.024 |
|
H4 |
B1 |
H6 |
109.024 |
|
H4 |
B2 |
H7 |
109.024 |
|
H4 |
B2 |
H8 |
109.024 |
|
H5 |
B1 |
H6 |
122.171 |
|
H7 |
B2 |
H8 |
122.171 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.