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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for Zn(CH3)2 (dimethyl zinc)
1A1' D3H
1910171554
InChI=1S/2CH3.Zn/h2*1H3; INChIKey=AXAZMDOAUQTMOW-UHFFFAOYSA-N
MP2/6-31+G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Zn1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.9306 |
|
0.0000 |
1.9306 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.9306 |
|
0.0000 |
-1.9306 |
0.0000 |
| H4 |
0.0000 |
1.0194 |
2.3200 |
|
1.0194 |
2.3200 |
0.0000 |
| H5 |
0.0000 |
1.0194 |
-2.3200 |
|
1.0194 |
-2.3200 |
0.0000 |
| H6 |
-0.8828 |
-0.5097 |
2.3200 |
|
-0.5097 |
2.3200 |
-0.8828 |
| H7 |
0.8828 |
-0.5097 |
2.3200 |
|
-0.5097 |
2.3200 |
0.8828 |
| H8 |
0.8828 |
-0.5097 |
-2.3200 |
|
-0.5097 |
-2.3200 |
0.8828 |
| H9 |
-0.8828 |
-0.5097 |
-2.3200 |
|
-0.5097 |
-2.3200 |
-0.8828 |
Atom - Atom Distances (Å)
| |
Zn1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Zn1 |
| 1.9306 |
1.9306 |
2.5341 |
2.5341 |
2.5341 |
2.5341 |
2.5341 |
2.5341 |
| C2 |
1.9306 |
| 3.8612 |
1.0912 |
4.3711 |
1.0912 |
1.0912 |
4.3711 |
4.3711 |
| C3 |
1.9306 |
3.8612 |
| 4.3711 |
1.0912 |
4.3711 |
4.3711 |
1.0912 |
1.0912 |
| H4 |
2.5341 |
1.0912 |
4.3711 |
| 4.6400 |
1.7656 |
1.7656 |
4.9646 |
4.9646 |
| H5 |
2.5341 |
4.3711 |
1.0912 |
4.6400 |
| 4.9646 |
4.9646 |
1.7656 |
1.7656 |
| H6 |
2.5341 |
1.0912 |
4.3711 |
1.7656 |
4.9646 |
| 1.7656 |
4.9646 |
4.6400 |
| H7 |
2.5341 |
1.0912 |
4.3711 |
1.7656 |
4.9646 |
1.7656 |
| 4.6400 |
4.9646 |
| H8 |
2.5341 |
4.3711 |
1.0912 |
4.9646 |
1.7656 |
4.9646 |
4.6400 |
| 1.7656 |
| H9 |
2.5341 |
4.3711 |
1.0912 |
4.9646 |
1.7656 |
4.6400 |
4.9646 |
1.7656 |
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Maximum atom distance is 4.9646Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Zn1 |
C3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Zn1 |
C2 |
H4 |
110.907 |
|
Zn1 |
C2 |
H6 |
110.907 |
|
Zn1 |
C2 |
H7 |
110.907 |
|
Zn1 |
C3 |
H5 |
110.907 |
|
Zn1 |
C3 |
H8 |
110.907 |
|
Zn1 |
C3 |
H9 |
110.907 |
|
H4 |
C2 |
H6 |
107.998 |
|
H4 |
C2 |
H7 |
107.998 |
|
H5 |
C3 |
H8 |
107.998 |
|
H5 |
C3 |
H9 |
107.998 |
|
H6 |
C2 |
H7 |
107.998 |
|
H8 |
C3 |
H9 |
107.998 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.