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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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Geometry for CH3 (Methyl radical)
2A1 D3H
1910171554
InChI=1S/CH3/h1H3 INChIKey=WCYWZMWISLQXQU-UHFFFAOYSA-N
B1B95/6-311G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
1.0787 |
0.0000 |
|
-0.7627 |
0.7627 |
0.0000 |
| H3 |
0.9342 |
-0.5393 |
0.0000 |
|
1.0419 |
0.2792 |
0.0000 |
| H4 |
-0.9342 |
-0.5393 |
0.0000 |
|
-0.2792 |
-1.0419 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
| C1 |
|
1.0787 |
1.0787 |
1.0787 |
| H2 |
1.0787 |
| 1.8683 |
1.8683 |
| H3 |
1.0787 |
1.8683 |
| 1.8683 |
| H4 |
1.0787 |
1.8683 |
1.8683 |
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Maximum atom distance is 1.8683Å
between atoms H3 and H4.
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 |
|
H2 |
C1 |
H3 |
120.000 |
|
H2 |
C1 |
H4 |
120.000 |
|
H3 |
C1 |
H4 |
120.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.