|
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)
1A1' D3H
1910171554
InChI=1S/2CH3.Zn/h2*1H3; INChIKey=AXAZMDOAUQTMOW-UHFFFAOYSA-N
MP3=FULL/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 |
1.9542 |
|
1.9542 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.0000 |
-1.9542 |
|
-1.9542 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.0162 |
2.3473 |
|
2.3473 |
-0.1573 |
1.0039 |
| H5 |
0.0000 |
1.0162 |
-2.3473 |
|
-2.3473 |
-0.1573 |
1.0039 |
| H6 |
-0.8800 |
-0.5081 |
2.3473 |
|
2.3473 |
-0.7908 |
-0.6382 |
| H7 |
0.8800 |
-0.5081 |
2.3473 |
|
2.3473 |
0.9481 |
-0.3657 |
| H8 |
0.8800 |
-0.5081 |
-2.3473 |
|
-2.3473 |
0.9481 |
-0.3657 |
| H9 |
-0.8800 |
-0.5081 |
-2.3473 |
|
-2.3473 |
-0.7908 |
-0.6382 |
Atom - Atom Distances (Å)
| |
Zn1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Zn1 |
| 1.9542 |
1.9542 |
2.5578 |
2.5578 |
2.5578 |
2.5578 |
2.5578 |
2.5578 |
| C2 |
1.9542 |
| 3.9083 |
1.0896 |
4.4199 |
1.0896 |
1.0896 |
4.4199 |
4.4199 |
| C3 |
1.9542 |
3.9083 |
| 4.4199 |
1.0896 |
4.4199 |
4.4199 |
1.0896 |
1.0896 |
| H4 |
2.5578 |
1.0896 |
4.4199 |
| 4.6946 |
1.7601 |
1.7601 |
5.0137 |
5.0137 |
| H5 |
2.5578 |
4.4199 |
1.0896 |
4.6946 |
| 5.0137 |
5.0137 |
1.7601 |
1.7601 |
| H6 |
2.5578 |
1.0896 |
4.4199 |
1.7601 |
5.0137 |
| 1.7601 |
5.0137 |
4.6946 |
| H7 |
2.5578 |
1.0896 |
4.4199 |
1.7601 |
5.0137 |
1.7601 |
| 4.6946 |
5.0137 |
| H8 |
2.5578 |
4.4199 |
1.0896 |
5.0137 |
1.7601 |
5.0137 |
4.6946 |
| 1.7601 |
| H9 |
2.5578 |
4.4199 |
1.0896 |
5.0137 |
1.7601 |
4.6946 |
5.0137 |
1.7601 |
|
Maximum atom distance is 5.0137Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Zn1 |
C3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Zn1 |
C2 |
H4 |
111.151 |
|
Zn1 |
C2 |
H6 |
111.151 |
|
Zn1 |
C2 |
H7 |
111.151 |
|
Zn1 |
C3 |
H5 |
111.151 |
|
Zn1 |
C3 |
H8 |
111.151 |
|
Zn1 |
C3 |
H9 |
111.151 |
|
H4 |
C2 |
H6 |
107.740 |
|
H4 |
C2 |
H7 |
107.740 |
|
H5 |
C3 |
H8 |
107.740 |
|
H5 |
C3 |
H9 |
107.740 |
|
H6 |
C2 |
H7 |
107.740 |
|
H8 |
C3 |
H9 |
107.740 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.