|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for B2H6 (Diborane)
1Ag D2H
1910171554
InChI=1S/B2H6/c1-3-2-4-1/h1-2H2 INChIKey=KLDBIFITUCWVCC-UHFFFAOYSA-N
CCSD(T)/TZVP
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.8843 |
0.0000 |
0.0000 |
|
0.8843 |
0.0000 |
0.0000 |
B2 |
-0.8843 |
0.0000 |
0.0000 |
|
-0.8843 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.0000 |
0.9735 |
|
0.0000 |
0.0000 |
0.9735 |
H4 |
0.0000 |
0.0000 |
-0.9735 |
|
0.0000 |
0.0000 |
-0.9735 |
H5 |
1.4587 |
1.0406 |
0.0000 |
|
1.4587 |
1.0406 |
0.0000 |
H6 |
1.4587 |
-1.0406 |
0.0000 |
|
1.4587 |
-1.0406 |
0.0000 |
H7 |
-1.4587 |
1.0406 |
0.0000 |
|
-1.4587 |
1.0406 |
0.0000 |
H8 |
-1.4587 |
-1.0406 |
0.0000 |
|
-1.4587 |
-1.0406 |
0.0000 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.7685 |
1.3152 |
1.3152 |
1.1886 |
1.1886 |
2.5637 |
2.5637 |
B2 |
1.7685 |
|
1.3152 |
1.3152 |
2.5637 |
2.5637 |
1.1886 |
1.1886 |
H3 |
1.3152 |
1.3152 |
| 1.9471 |
2.0392 |
2.0392 |
2.0392 |
2.0392 |
H4 |
1.3152 |
1.3152 |
1.9471 |
| 2.0392 |
2.0392 |
2.0392 |
2.0392 |
H5 |
1.1886 |
2.5637 |
2.0392 |
2.0392 |
| 2.0812 |
2.9174 |
3.5837 |
H6 |
1.1886 |
2.5637 |
2.0392 |
2.0392 |
2.0812 |
| 3.5837 |
2.9174 |
H7 |
2.5637 |
1.1886 |
2.0392 |
2.0392 |
2.9174 |
3.5837 |
| 2.0812 |
H8 |
2.5637 |
1.1886 |
2.0392 |
2.0392 |
3.5837 |
2.9174 |
2.0812 |
|
Maximum atom distance is 3.5837Å
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 |
84.498 |
|
B1 |
H4 |
B2 |
84.498 |
H3 |
B1 |
H4 |
95.502 |
|
H3 |
B1 |
H5 |
108.961 |
H3 |
B1 |
H6 |
108.961 |
|
H3 |
B2 |
H4 |
95.502 |
H3 |
B2 |
H7 |
108.961 |
|
H3 |
B2 |
H8 |
108.961 |
H4 |
B1 |
H5 |
108.961 |
|
H4 |
B1 |
H6 |
108.961 |
H4 |
B2 |
H7 |
108.961 |
|
H4 |
B2 |
H8 |
108.961 |
H5 |
B1 |
H6 |
122.201 |
|
H7 |
B2 |
H8 |
122.201 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.