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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 Ga2H6 (digallane)
1AG D2H
1910171554
InChI=1S/2Ga.6H INChIKey=GFQCQFDOQMRGIQ-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Ga1 |
1.2683 |
0.0000 |
0.0000 |
|
1.2683 |
0.0000 |
0.0000 |
| Ga2 |
-1.2683 |
0.0000 |
0.0000 |
|
-1.2683 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.0000 |
1.1765 |
|
0.0000 |
0.0000 |
1.1765 |
| H4 |
0.0000 |
0.0000 |
-1.1765 |
|
0.0000 |
0.0000 |
-1.1765 |
| H5 |
1.9217 |
1.4063 |
0.0000 |
|
1.9217 |
1.4063 |
0.0000 |
| H6 |
1.9217 |
-1.4063 |
0.0000 |
|
1.9217 |
-1.4063 |
0.0000 |
| H7 |
-1.9217 |
1.4063 |
0.0000 |
|
-1.9217 |
1.4063 |
0.0000 |
| H8 |
-1.9217 |
-1.4063 |
0.0000 |
|
-1.9217 |
-1.4063 |
0.0000 |
Atom - Atom Distances (Å)
| |
Ga1 |
Ga2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ga1 |
| 2.5366 |
1.7300 |
1.7300 |
1.5507 |
1.5507 |
3.4863 |
3.4863 |
| Ga2 |
2.5366 |
| 1.7300 |
1.7300 |
3.4863 |
3.4863 |
1.5507 |
1.5507 |
| H3 |
1.7300 |
1.7300 |
| 2.3531 |
2.6561 |
2.6561 |
2.6561 |
2.6561 |
| H4 |
1.7300 |
1.7300 |
2.3531 |
| 2.6561 |
2.6561 |
2.6561 |
2.6561 |
| H5 |
1.5507 |
3.4863 |
2.6561 |
2.6561 |
| 2.8127 |
3.8434 |
4.7627 |
| H6 |
1.5507 |
3.4863 |
2.6561 |
2.6561 |
2.8127 |
| 4.7627 |
3.8434 |
| H7 |
3.4863 |
1.5507 |
2.6561 |
2.6561 |
3.8434 |
4.7627 |
| 2.8127 |
| H8 |
3.4863 |
1.5507 |
2.6561 |
2.6561 |
4.7627 |
3.8434 |
2.8127 |
|
Maximum atom distance is 4.7627Å
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 |
|
Ga1 |
Ga2 |
H3 |
42.851 |
|
Ga1 |
Ga2 |
H4 |
42.851 |
|
Ga1 |
Ga2 |
H7 |
114.921 |
|
Ga1 |
Ga2 |
H8 |
114.921 |
|
Ga1 |
H3 |
Ga2 |
94.298 |
|
Ga1 |
H4 |
Ga2 |
94.298 |
|
Ga2 |
Ga1 |
H3 |
42.851 |
|
Ga2 |
Ga1 |
H4 |
42.851 |
|
Ga2 |
Ga1 |
H5 |
114.921 |
|
Ga2 |
Ga1 |
H6 |
114.921 |
|
H3 |
Ga1 |
H4 |
85.702 |
|
H3 |
Ga1 |
H5 |
107.994 |
|
H3 |
Ga1 |
H6 |
107.994 |
|
H3 |
Ga2 |
H4 |
85.702 |
|
H3 |
Ga2 |
H7 |
107.994 |
|
H3 |
Ga2 |
H8 |
107.994 |
|
H4 |
Ga1 |
H5 |
107.994 |
|
H4 |
Ga1 |
H6 |
107.994 |
|
H4 |
Ga2 |
H7 |
107.994 |
|
H4 |
Ga2 |
H8 |
107.994 |
|
H5 |
Ga1 |
H6 |
130.158 |
|
H7 |
Ga2 |
H8 |
130.158 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.