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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 HBHHBH (Diborane(4) C2V)
1A1 C2V
1910171554
InChI=1S/B2H4/c1-3-2-4-1/h1-2H INChIKey=DMJZZSLVPSMWCS-UHFFFAOYSA-N
B97D3/3-21G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.7404 |
-0.1169 |
|
0.7404 |
0.0000 |
-0.1169 |
B2 |
0.0000 |
-0.7404 |
-0.1169 |
|
-0.7404 |
0.0000 |
-0.1169 |
H3 |
0.9223 |
0.0000 |
0.5997 |
|
0.0000 |
0.9223 |
0.5997 |
H4 |
-0.9223 |
0.0000 |
0.5997 |
|
0.0000 |
-0.9223 |
0.5997 |
H5 |
0.0000 |
1.9148 |
-0.0152 |
|
1.9148 |
0.0000 |
-0.0152 |
H6 |
0.0000 |
-1.9148 |
-0.0152 |
|
-1.9148 |
0.0000 |
-0.0152 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
H3 |
H4 |
H5 |
H6 |
B1 |
|
1.4808 |
1.3828 |
1.3828 |
1.1788 |
2.6572 |
B2 |
1.4808 |
|
1.3828 |
1.3828 |
2.6572 |
1.1788 |
H3 |
1.3828 |
1.3828 |
| 1.8445 |
2.2125 |
2.2125 |
H4 |
1.3828 |
1.3828 |
1.8445 |
| 2.2125 |
2.2125 |
H5 |
1.1788 |
2.6572 |
2.2125 |
2.2125 |
| 3.8296 |
H6 |
2.6572 |
1.1788 |
2.2125 |
2.2125 |
3.8296 |
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Maximum atom distance is 3.8296Å
between atoms H5 and H6.
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 |
H3 |
57.092 |
|
B1 |
B2 |
H4 |
57.092 |
B1 |
B2 |
H6 |
174.950 |
|
B1 |
H3 |
B2 |
65.815 |
B1 |
H4 |
B2 |
65.815 |
|
B2 |
B1 |
H3 |
57.092 |
B2 |
B1 |
H4 |
57.092 |
|
B2 |
B1 |
H5 |
174.950 |
H3 |
B1 |
H4 |
84.768 |
|
H3 |
B1 |
H5 |
119.810 |
H3 |
B2 |
H4 |
84.768 |
|
H3 |
B2 |
H6 |
119.810 |
H4 |
B1 |
H5 |
119.810 |
|
H4 |
B2 |
H6 |
119.810 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.