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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
B97D3/aug-cc-pVTZ
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 |
1.0825 |
0.0000 |
|
0.8782 |
0.6330 |
0.0000 |
| H3 |
0.9375 |
-0.5413 |
0.0000 |
|
-0.9872 |
0.4440 |
0.0000 |
| H4 |
-0.9375 |
-0.5413 |
0.0000 |
|
0.1091 |
-1.0770 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
| C1 |
|
1.0825 |
1.0825 |
1.0825 |
| H2 |
1.0825 |
| 1.8750 |
1.8750 |
| H3 |
1.0825 |
1.8750 |
| 1.8750 |
| H4 |
1.0825 |
1.8750 |
1.8750 |
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Maximum atom distance is 1.8750Å
between atoms H2 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 |
|
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.