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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
QCISD(T)/aug-cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Ga1 |
1.3076 |
0.0000 |
0.0000 |
|
1.3076 |
0.0000 |
0.0000 |
| Ga2 |
-1.3076 |
0.0000 |
0.0000 |
|
-1.3076 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.0000 |
1.1734 |
|
0.0000 |
0.0000 |
1.1734 |
| H4 |
0.0000 |
0.0000 |
-1.1734 |
|
0.0000 |
0.0000 |
-1.1734 |
| H5 |
1.9556 |
1.4152 |
0.0000 |
|
1.9556 |
1.4152 |
0.0000 |
| H6 |
1.9556 |
-1.4152 |
0.0000 |
|
1.9556 |
-1.4152 |
0.0000 |
| H7 |
-1.9556 |
1.4152 |
0.0000 |
|
-1.9556 |
1.4152 |
0.0000 |
| H8 |
-1.9556 |
-1.4152 |
0.0000 |
|
-1.9556 |
-1.4152 |
0.0000 |
Atom - Atom Distances (Å)
| |
Ga1 |
Ga2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| Ga1 |
| 2.6152 |
1.7569 |
1.7569 |
1.5566 |
1.5566 |
3.5569 |
3.5569 |
| Ga2 |
2.6152 |
| 1.7569 |
1.7569 |
3.5569 |
3.5569 |
1.5566 |
1.5566 |
| H3 |
1.7569 |
1.7569 |
| 2.3467 |
2.6840 |
2.6840 |
2.6840 |
2.6840 |
| H4 |
1.7569 |
1.7569 |
2.3467 |
| 2.6840 |
2.6840 |
2.6840 |
2.6840 |
| H5 |
1.5566 |
3.5569 |
2.6840 |
2.6840 |
| 2.8305 |
3.9112 |
4.8280 |
| H6 |
1.5566 |
3.5569 |
2.6840 |
2.6840 |
2.8305 |
| 4.8280 |
3.9112 |
| H7 |
3.5569 |
1.5566 |
2.6840 |
2.6840 |
3.9112 |
4.8280 |
| 2.8305 |
| H8 |
3.5569 |
1.5566 |
2.6840 |
2.6840 |
4.8280 |
3.9112 |
2.8305 |
|
Maximum atom distance is 4.8280Å
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 |
41.903 |
|
Ga1 |
Ga2 |
H4 |
41.903 |
|
Ga1 |
Ga2 |
H7 |
114.603 |
|
Ga1 |
Ga2 |
H8 |
114.603 |
|
Ga1 |
H3 |
Ga2 |
96.193 |
|
Ga1 |
H4 |
Ga2 |
96.193 |
|
Ga2 |
Ga1 |
H3 |
41.903 |
|
Ga2 |
Ga1 |
H4 |
41.903 |
|
Ga2 |
Ga1 |
H5 |
114.603 |
|
Ga2 |
Ga1 |
H6 |
114.603 |
|
H3 |
Ga1 |
H4 |
83.807 |
|
H3 |
Ga1 |
H5 |
108.051 |
|
H3 |
Ga1 |
H6 |
108.051 |
|
H3 |
Ga2 |
H4 |
83.807 |
|
H3 |
Ga2 |
H7 |
108.051 |
|
H3 |
Ga2 |
H8 |
108.051 |
|
H4 |
Ga1 |
H5 |
108.051 |
|
H4 |
Ga1 |
H6 |
108.051 |
|
H4 |
Ga2 |
H7 |
108.051 |
|
H4 |
Ga2 |
H8 |
108.051 |
|
H5 |
Ga1 |
H6 |
130.795 |
|
H7 |
Ga2 |
H8 |
130.795 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.