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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 ZnCH3 (Zinc monomethyl)
2A1 C3V
1910171554
InChI=1S/CH3.Zn/h1H3; INChIKey=BQWIWXUEEOBUTH-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Zn1 |
0.0000 |
0.0000 |
0.4832 |
|
0.0000 |
0.4832 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.4831 |
|
0.0000 |
-1.4831 |
0.0000 |
| H3 |
0.0000 |
1.0246 |
-1.8660 |
|
1.0246 |
-1.8660 |
0.0000 |
| H4 |
0.8873 |
-0.5123 |
-1.8660 |
|
-0.5123 |
-1.8660 |
0.8873 |
| H5 |
-0.8873 |
-0.5123 |
-1.8660 |
|
-0.5123 |
-1.8660 |
-0.8873 |
Atom - Atom Distances (Å)
| |
Zn1 |
C2 |
H3 |
H4 |
H5 |
| Zn1 |
| 1.9663 |
2.5629 |
2.5629 |
2.5629 |
| C2 |
1.9663 |
|
1.0938 |
1.0938 |
1.0938 |
| H3 |
2.5629 |
1.0938 |
| 1.7746 |
1.7746 |
| H4 |
2.5629 |
1.0938 |
1.7746 |
| 1.7746 |
| H5 |
2.5629 |
1.0938 |
1.7746 |
1.7746 |
|
Maximum atom distance is 2.5629Å
between atoms Zn1 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Zn1 |
C2 |
H3 |
110.495 |
|
Zn1 |
C2 |
H4 |
110.495 |
|
Zn1 |
C2 |
H5 |
110.495 |
|
H3 |
C2 |
H4 |
108.429 |
|
H3 |
C2 |
H5 |
108.429 |
|
H4 |
C2 |
H5 |
108.429 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.