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 ZnCH3 (Zinc monomethyl) 2A1 C3V

1910171554
InChI=1S/CH3.Zn/h1H3; INChIKey=BQWIWXUEEOBUTH-UHFFFAOYSA-N

HF/SDD


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Zn1 0.0000 0.0000 0.4980   0.4980 0.0000 0.0000
C2 0.0000 0.0000 -1.5397   -1.5397 0.0000 -0.0000
H3 0.0000 1.0251 -1.9007   -1.9007 -1.0251 -0.0000
H4 0.8878 -0.5125 -1.9007   -1.9007 0.5125 -0.8878
H5 -0.8878 -0.5125 -1.9007   -1.9007 0.5125 0.8878
Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn1 2.0377 2.6086 2.6086 2.6086
C2 2.0377 1.0868 1.0868 1.0868
H3 2.6086 1.0868 1.7755 1.7755
H4 2.6086 1.0868 1.7755 1.7755
H5 2.6086 1.0868 1.7755 1.7755
Maximum atom distance is 2.6086Å between atoms Zn1 and H3.
picture of Zinc monomethyl
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
Zn1 C2 H3 109.402 Zn1 C2 H4 109.402
Zn1 C2 H5 109.402 H3 C2 H4 109.540
H3 C2 H5 109.540 H4 C2 H5 109.540

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