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

B97D3/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Zn1 0.0000 0.0000 0.5104   0.0000 0.5104 0.0000
C2 0.0000 0.0000 -1.5942   0.0000 -1.5942 0.0000
H3 0.0000 1.0439 -1.9158   1.0439 -1.9158 0.0000
H4 0.9040 -0.5219 -1.9158   -0.5219 -1.9158 0.9040
H5 -0.9040 -0.5219 -1.9158   -0.5219 -1.9158 -0.9040
Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn1 2.1046 2.6413 2.6413 2.6413
C2 2.1046 1.0923 1.0923 1.0923
H3 2.6413 1.0923 1.8081 1.8081
H4 2.6413 1.0923 1.8081 1.8081
H5 2.6413 1.0923 1.8081 1.8081
Maximum atom distance is 2.6413Å between atoms Zn1 and H4.
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 107.124 Zn1 C2 H4 107.124
Zn1 C2 H5 107.124 H3 C2 H4 111.713
H3 C2 H5 111.713 H4 C2 H5 111.713

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