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

B2PLYP/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Zn1 0.0000 0.0000 0.4832   0.0000 0.4832 0.0000
C2 0.0000 0.0000 -1.4831   0.0000 -1.4831 0.0000
H3 0.0000 1.0246 -1.8660   1.0246 -1.8660 0.0000
H4 0.8873 -0.5123 -1.8660   -0.5123 -1.8660 0.8873
H5 -0.8873 -0.5123 -1.8660   -0.5123 -1.8660 -0.8873
Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn1 1.9663 2.5629 2.5629 2.5629
C2 1.9663 1.0938 1.0938 1.0938
H3 2.5629 1.0938 1.7746 1.7746
H4 2.5629 1.0938 1.7746 1.7746
H5 2.5629 1.0938 1.7746 1.7746
Maximum atom distance is 2.5629Å 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 110.495 Zn1 C2 H4 110.495
Zn1 C2 H5 110.495 H3 C2 H4 108.429
H3 C2 H5 108.429 H4 C2 H5 108.429

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