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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
B3LYP/LANL2DZ
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 |
2.0238 |
|
0.0000 |
2.0238 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-2.0238 |
|
0.0000 |
-2.0238 |
0.0000 |
| H4 |
0.0000 |
1.0279 |
2.4151 |
|
1.0279 |
2.4151 |
0.0000 |
| H5 |
0.0000 |
1.0279 |
-2.4151 |
|
1.0279 |
-2.4151 |
0.0000 |
| H6 |
-0.8902 |
-0.5140 |
2.4151 |
|
-0.5140 |
2.4151 |
-0.8902 |
| H7 |
0.8902 |
-0.5140 |
2.4151 |
|
-0.5140 |
2.4151 |
0.8902 |
| H8 |
0.8902 |
-0.5140 |
-2.4151 |
|
-0.5140 |
-2.4151 |
0.8902 |
| H9 |
-0.8902 |
-0.5140 |
-2.4151 |
|
-0.5140 |
-2.4151 |
-0.8902 |
Atom - Atom Distances (Å)
| |
Zn1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Zn1 |
| 2.0238 |
2.0238 |
2.6247 |
2.6247 |
2.6247 |
2.6247 |
2.6247 |
2.6247 |
| C2 |
2.0238 |
| 4.0477 |
1.0999 |
4.5564 |
1.0999 |
1.0999 |
4.5564 |
4.5564 |
| C3 |
2.0238 |
4.0477 |
| 4.5564 |
1.0999 |
4.5564 |
4.5564 |
1.0999 |
1.0999 |
| H4 |
2.6247 |
1.0999 |
4.5564 |
| 4.8302 |
1.7804 |
1.7804 |
5.1478 |
5.1478 |
| H5 |
2.6247 |
4.5564 |
1.0999 |
4.8302 |
| 5.1478 |
5.1478 |
1.7804 |
1.7804 |
| H6 |
2.6247 |
1.0999 |
4.5564 |
1.7804 |
5.1478 |
| 1.7804 |
5.1478 |
4.8302 |
| H7 |
2.6247 |
1.0999 |
4.5564 |
1.7804 |
5.1478 |
1.7804 |
| 4.8302 |
5.1478 |
| H8 |
2.6247 |
4.5564 |
1.0999 |
5.1478 |
1.7804 |
5.1478 |
4.8302 |
| 1.7804 |
| H9 |
2.6247 |
4.5564 |
1.0999 |
5.1478 |
1.7804 |
4.8302 |
5.1478 |
1.7804 |
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Maximum atom distance is 5.1478Å
between atoms H6 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 |
110.837 |
|
Zn1 |
C2 |
H6 |
110.837 |
|
Zn1 |
C2 |
H7 |
110.837 |
|
Zn1 |
C3 |
H5 |
110.837 |
|
Zn1 |
C3 |
H8 |
110.837 |
|
Zn1 |
C3 |
H9 |
110.837 |
|
H4 |
C2 |
H6 |
108.071 |
|
H4 |
C2 |
H7 |
108.071 |
|
H5 |
C3 |
H8 |
108.071 |
|
H5 |
C3 |
H9 |
108.071 |
|
H6 |
C2 |
H7 |
108.071 |
|
H8 |
C3 |
H9 |
108.071 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.