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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)
1A1G D3D
1910171554
InChI=1S/2CH3.Zn/h2*1H3; INChIKey=AXAZMDOAUQTMOW-UHFFFAOYSA-N
BLYP/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 |
0.1549 |
|
0.0000 |
0.1549 |
0.0000 |
| C2 |
0.0000 |
1.8372 |
-0.2146 |
|
1.8372 |
-0.2146 |
0.0000 |
| C3 |
0.0000 |
-1.8372 |
-0.2146 |
|
-1.8372 |
-0.2146 |
0.0000 |
| H4 |
0.0000 |
1.9230 |
-1.3194 |
|
1.9230 |
-1.3194 |
0.0000 |
| H5 |
0.0000 |
-1.9230 |
-1.3194 |
|
-1.9230 |
-1.3194 |
0.0000 |
| H6 |
-0.8857 |
2.3897 |
0.1420 |
|
2.3897 |
0.1420 |
-0.8857 |
| H7 |
0.8857 |
2.3897 |
0.1420 |
|
2.3897 |
0.1420 |
0.8857 |
| H8 |
0.8857 |
-2.3897 |
0.1420 |
|
-2.3897 |
0.1420 |
0.8857 |
| H9 |
-0.8857 |
-2.3897 |
0.1420 |
|
-2.3897 |
0.1420 |
-0.8857 |
Atom - Atom Distances (Å)
| |
Zn1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Zn1 |
| 1.8739 |
1.8739 |
2.4231 |
2.4231 |
2.5486 |
2.5486 |
2.5486 |
2.5486 |
| C2 |
1.8739 |
| 3.6743 |
1.1082 |
3.9191 |
1.1032 |
1.1032 |
4.3333 |
4.3333 |
| C3 |
1.8739 |
3.6743 |
| 3.9191 |
1.1082 |
4.3333 |
4.3333 |
1.1032 |
1.1032 |
| H4 |
2.4231 |
1.1082 |
3.9191 |
| 3.8459 |
1.7715 |
1.7715 |
4.6389 |
4.6389 |
| H5 |
2.4231 |
3.9191 |
1.1082 |
3.8459 |
| 4.6389 |
4.6389 |
1.7715 |
1.7715 |
| H6 |
2.5486 |
1.1032 |
4.3333 |
1.7715 |
4.6389 |
| 1.7715 |
5.0971 |
4.7793 |
| H7 |
2.5486 |
1.1032 |
4.3333 |
1.7715 |
4.6389 |
1.7715 |
| 4.7793 |
5.0971 |
| H8 |
2.5486 |
4.3333 |
1.1032 |
4.6389 |
1.7715 |
5.0971 |
4.7793 |
| 1.7715 |
| H9 |
2.5486 |
4.3333 |
1.1032 |
4.6389 |
1.7715 |
4.7793 |
5.0971 |
1.7715 |
|
Maximum atom distance is 5.0971Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Zn1 |
C3 |
157.257 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Zn1 |
C2 |
H4 |
105.812 |
|
Zn1 |
C2 |
H6 |
115.294 |
|
Zn1 |
C2 |
H7 |
115.294 |
|
Zn1 |
C3 |
H5 |
105.812 |
|
Zn1 |
C3 |
H8 |
115.294 |
|
Zn1 |
C3 |
H9 |
115.294 |
|
H4 |
C2 |
H6 |
106.471 |
|
H4 |
C2 |
H7 |
106.471 |
|
H5 |
C3 |
H8 |
106.471 |
|
H5 |
C3 |
H9 |
106.471 |
|
H6 |
C2 |
H7 |
106.817 |
|
H8 |
C3 |
H9 |
106.817 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.