|
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 GaH3 (Gallium trihydride)
1A1' D3H
1910171554
InChI=1S/Ga.3H INChIKey=PHMDYZQXPPOZDG-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Ga1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
1.5745 |
0.0000 |
|
1.4083 |
0.7042 |
0.0000 |
| H3 |
1.3636 |
-0.7873 |
0.0000 |
|
-1.3140 |
0.8676 |
0.0000 |
| H4 |
-1.3636 |
-0.7873 |
0.0000 |
|
-0.0943 |
-1.5717 |
0.0000 |
Atom - Atom Distances (Å)
| |
Ga1 |
H2 |
H3 |
H4 |
| Ga1 |
| 1.5745 |
1.5745 |
1.5745 |
| H2 |
1.5745 |
| 2.7272 |
2.7272 |
| H3 |
1.5745 |
2.7272 |
| 2.7272 |
| H4 |
1.5745 |
2.7272 |
2.7272 |
|
Maximum atom distance is 2.7272Å
between atoms H2 and H3.
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 |
|
H2 |
Ga1 |
H3 |
120.000 |
|
H2 |
Ga1 |
H4 |
120.000 |
|
H3 |
Ga1 |
H4 |
120.000 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.