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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=
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
1.1449 |
-0.0295 |
|
-0.0295 |
-0.0004 |
1.1449 |
Se2 |
0.0000 |
-1.1449 |
-0.0295 |
|
-0.0295 |
-0.0004 |
-1.1449 |
H3 |
1.0307 |
1.3398 |
1.0033 |
|
0.9904 |
1.0431 |
1.3398 |
H4 |
-1.0307 |
-1.3398 |
1.0033 |
|
1.0161 |
-1.0181 |
-1.3398 |
Atom - Atom Distances (Å)
|
Se1 |
Se2 |
H3 |
H4 |
Se1 |
| 2.2898 |
1.4720 |
2.8815 |
Se2 |
2.2898 |
| 2.8815 |
1.4720 |
H3 |
1.4720 |
2.8815 |
| 3.3807 |
H4 |
2.8815 |
1.4720 |
3.3807 |
|
Maximum atom distance is 3.3807Å
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 |
96.475 |
|
Se2 |
Se1 |
H3 |
96.475 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.