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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
LSDA/6-31+G**
Point group is D2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Ga1 |
1.2410 |
0.0000 |
0.0000 |
|
1.2410 |
0.0000 |
0.0000 |
Ga2 |
-1.2410 |
0.0000 |
0.0000 |
|
-1.2410 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.0000 |
1.1829 |
|
0.0000 |
0.0000 |
1.1829 |
H4 |
0.0000 |
0.0000 |
-1.1829 |
|
0.0000 |
0.0000 |
-1.1829 |
H5 |
1.8881 |
1.4100 |
0.0000 |
|
1.8881 |
1.4100 |
0.0000 |
H6 |
1.8881 |
-1.4100 |
0.0000 |
|
1.8881 |
-1.4100 |
0.0000 |
H7 |
-1.8881 |
1.4100 |
0.0000 |
|
-1.8881 |
1.4100 |
0.0000 |
H8 |
-1.8881 |
-1.4100 |
0.0000 |
|
-1.8881 |
-1.4100 |
0.0000 |
Atom - Atom Distances (Å)
|
Ga1 |
Ga2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Ga1 |
| 2.4819 |
1.7144 |
1.7144 |
1.5514 |
1.5514 |
3.4320 |
3.4320 |
Ga2 |
2.4819 |
| 1.7144 |
1.7144 |
3.4320 |
3.4320 |
1.5514 |
1.5514 |
H3 |
1.7144 |
1.7144 |
| 2.3658 |
2.6367 |
2.6367 |
2.6367 |
2.6367 |
H4 |
1.7144 |
1.7144 |
2.3658 |
| 2.6367 |
2.6367 |
2.6367 |
2.6367 |
H5 |
1.5514 |
3.4320 |
2.6367 |
2.6367 |
| 2.8199 |
3.7761 |
4.7129 |
H6 |
1.5514 |
3.4320 |
2.6367 |
2.6367 |
2.8199 |
| 4.7129 |
3.7761 |
H7 |
3.4320 |
1.5514 |
2.6367 |
2.6367 |
3.7761 |
4.7129 |
| 2.8199 |
H8 |
3.4320 |
1.5514 |
2.6367 |
2.6367 |
4.7129 |
3.7761 |
2.8199 |
|
Maximum atom distance is 4.7129Å
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 |
43.628 |
|
Ga1 |
Ga2 |
H4 |
43.628 |
Ga1 |
Ga2 |
H7 |
114.653 |
|
Ga1 |
Ga2 |
H8 |
114.653 |
Ga1 |
H3 |
Ga2 |
92.745 |
|
Ga1 |
H4 |
Ga2 |
92.745 |
Ga2 |
Ga1 |
H3 |
43.628 |
|
Ga2 |
Ga1 |
H4 |
43.628 |
Ga2 |
Ga1 |
H5 |
114.653 |
|
Ga2 |
Ga1 |
H6 |
114.653 |
H3 |
Ga1 |
H4 |
87.255 |
|
H3 |
Ga1 |
H5 |
107.573 |
H3 |
Ga1 |
H6 |
107.573 |
|
H3 |
Ga2 |
H4 |
87.255 |
H3 |
Ga2 |
H7 |
107.573 |
|
H3 |
Ga2 |
H8 |
107.573 |
H4 |
Ga1 |
H5 |
107.573 |
|
H4 |
Ga1 |
H6 |
107.573 |
H4 |
Ga2 |
H7 |
107.573 |
|
H4 |
Ga2 |
H8 |
107.573 |
H5 |
Ga1 |
H6 |
130.695 |
|
H7 |
Ga2 |
H8 |
130.695 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.