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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 H2Se2 (hydrogen diselenide)
1A C2
1910171554
InChI=1S/H2Se2/c1-2/h1-2H INChIKey=
B3LYP/SDD
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
1.2375 |
-0.0302 |
|
1.2374 |
-0.0302 |
-0.0149 |
Se2 |
0.0000 |
-1.2375 |
-0.0302 |
|
-1.2374 |
-0.0302 |
0.0149 |
H3 |
1.0497 |
1.4060 |
1.0269 |
|
1.4186 |
1.0269 |
1.0326 |
H4 |
-1.0497 |
-1.4060 |
1.0269 |
|
-1.4186 |
1.0269 |
-1.0326 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
H3 |
H4 |
Se1 |
| 2.4751 |
1.4992 |
3.0344 |
Se2 |
2.4751 |
| 3.0344 |
1.4992 |
H3 |
1.4992 |
3.0344 |
| 3.5092 |
H4 |
3.0344 |
1.4992 |
3.5092 |
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Maximum atom distance is 3.5092Å
between atoms H3 and H4.
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 |
Se1 |
Se2 |
H4 |
96.453 |
|
Se2 |
Se1 |
H3 |
96.453 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.