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 Zn(CH3)2 (dimethyl zinc) 1A1G D3D

1910171554
InChI=1S/2CH3.Zn/h2*1H3; INChIKey=AXAZMDOAUQTMOW-UHFFFAOYSA-N

mPW1PW91/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Zn1 0.0000 0.0000 0.1353   0.1353 0.0000 0.0000
C2 0.0000 1.8470 -0.1885   -0.1885 1.8470 0.0000
C3 0.0000 -1.8470 -0.1885   -0.1885 -1.8470 0.0000
H4 0.0000 1.9816 -1.2795   -1.2795 1.9816 0.0000
H5 0.0000 -1.9816 -1.2795   -1.2795 -1.9816 0.0000
H6 -0.8793 2.3795 0.1908   0.1908 2.3795 -0.8793
H7 0.8793 2.3795 0.1908   0.1908 2.3795 0.8793
H8 0.8793 -2.3795 0.1908   0.1908 -2.3795 0.8793
H9 -0.8793 -2.3795 0.1908   0.1908 -2.3795 -0.8793
Atom - Atom Distances (Å)
  Zn1 C2 C3 H4 H5 H6 H7 H8 H9
Zn1 1.8752 1.8752 2.4348 2.4348 2.5374 2.5374 2.5374 2.5374
C2 1.8752 3.6940 1.0993 3.9811 1.0957 1.0957 4.3336 4.3336
C3 1.8752 3.6940 3.9811 1.0993 4.3336 4.3336 1.0957 1.0957
H4 2.4348 1.0993 3.9811 3.9633 1.7587 1.7587 4.6855 4.6855
H5 2.4348 3.9811 1.0993 3.9633 4.6855 4.6855 1.7587 1.7587
H6 2.5374 1.0957 4.3336 1.7587 4.6855 1.7585 5.0735 4.7590
H7 2.5374 1.0957 4.3336 1.7587 4.6855 1.7585 4.7590 5.0735
H8 2.5374 4.3336 1.0957 4.6855 1.7587 5.0735 4.7590 1.7585
H9 2.5374 4.3336 1.0957 4.6855 1.7587 4.7590 5.0735 1.7585
Maximum atom distance is 5.0735Å between atoms H6 and H8.
picture of dimethyl zinc
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 Zn1 C3 160.118
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Zn1 C2 H4 106.975 Zn1 C2 H6 114.769
Zn1 C2 H7 114.769 Zn1 C3 H5 106.975
Zn1 C3 H8 114.769 Zn1 C3 H9 114.769
H4 C2 H6 106.499 H4 C2 H7 106.499
H5 C3 H8 106.499 H5 C3 H9 106.499
H6 C2 H7 106.739 H8 C3 H9 106.739

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