return to home page 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 Ga2H6 (digallane) 1AG D2H

1910171554
InChI=1S/2Ga.6H INChIKey=GFQCQFDOQMRGIQ-UHFFFAOYSA-N

B3LYP/6-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Ga1 1.2891 0.0000 0.0000   1.2891 0.0000 0.0000
Ga2 -1.2891 0.0000 0.0000   -1.2891 0.0000 0.0000
H3 0.0000 0.0000 1.1805   0.0000 0.0000 1.1805
H4 0.0000 0.0000 -1.1805   0.0000 0.0000 -1.1805
H5 1.9441 1.4143 0.0000   1.9441 1.4143 0.0000
H6 1.9441 -1.4143 0.0000   1.9441 -1.4143 0.0000
H7 -1.9441 1.4143 0.0000   -1.9441 1.4143 0.0000
H8 -1.9441 -1.4143 0.0000   -1.9441 -1.4143 0.0000
Atom - Atom Distances (Å)
  Ga1 Ga2 H3 H4 H5 H6 H7 H8
Ga1 2.5782 1.7480 1.7480 1.5586 1.5586 3.5290 3.5290
Ga2 2.5782 1.7480 1.7480 3.5290 3.5290 1.5586 1.5586
H3 1.7480 1.7480 2.3610 2.6783 2.6783 2.6783 2.6783
H4 1.7480 1.7480 2.3610 2.6783 2.6783 2.6783 2.6783
H5 1.5586 3.5290 2.6783 2.6783 2.8287 3.8882 4.8082
H6 1.5586 3.5290 2.6783 2.6783 2.8287 4.8082 3.8882
H7 3.5290 1.5586 2.6783 2.6783 3.8882 4.8082 2.8287
H8 3.5290 1.5586 2.6783 2.6783 4.8082 3.8882 2.8287
Maximum atom distance is 4.8082Å between atoms H5 and H8.
picture of digallane
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 42.481 Ga1 Ga2 H4 42.481
Ga1 Ga2 H7 114.848 Ga1 Ga2 H8 114.848
Ga1 H3 Ga2 95.037 Ga1 H4 Ga2 95.037
Ga2 Ga1 H3 42.481 Ga2 Ga1 H4 42.481
Ga2 Ga1 H5 114.848 Ga2 Ga1 H6 114.848
H3 Ga1 H4 84.963 H3 Ga1 H5 108.054
H3 Ga1 H6 108.054 H3 Ga2 H4 84.963
H3 Ga2 H7 108.054 H3 Ga2 H8 108.054
H4 Ga1 H5 108.054 H4 Ga1 H6 108.054
H4 Ga2 H7 108.054 H4 Ga2 H8 108.054
H5 Ga1 H6 130.303 H7 Ga2 H8 130.303

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.