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

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.
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 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.