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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 C2H5 (Ethyl radical)
2A' CS
1910171554
InChI=1S/C2H5/c1-2/h1H2,2H3 INChIKey=QUPDWYMUPZLYJZ-UHFFFAOYSA-N
B2PLYP=FULL/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0115 |
-0.6941 |
0.0000 |
|
0.0003 |
-0.0115 |
-0.6941 |
| C2 |
-0.0115 |
0.7945 |
0.0000 |
|
0.0003 |
-0.0115 |
0.7945 |
| H3 |
1.0103 |
-1.1026 |
0.0000 |
|
-0.0253 |
1.0100 |
-1.1026 |
| H4 |
-0.5089 |
-1.0980 |
0.8851 |
|
0.8976 |
-0.4866 |
-1.0980 |
| H5 |
-0.5089 |
-1.0980 |
-0.8851 |
|
-0.8721 |
-0.5308 |
-1.0980 |
| H6 |
0.0729 |
1.3482 |
-0.9252 |
|
-0.9267 |
0.0497 |
1.3482 |
| H7 |
0.0729 |
1.3482 |
0.9252 |
|
0.9231 |
0.0960 |
1.3482 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4887 |
1.1004 |
1.0927 |
1.0927 |
2.2437 |
2.2437 |
| C2 |
1.4887 |
| 2.1548 |
2.1477 |
2.1477 |
1.0815 |
1.0815 |
| H3 |
1.1004 |
2.1548 |
| 1.7583 |
1.7583 |
2.7822 |
2.7822 |
| H4 |
1.0927 |
2.1477 |
1.7583 |
| 1.7703 |
3.0983 |
2.5147 |
| H5 |
1.0927 |
2.1477 |
1.7583 |
1.7703 |
| 2.5147 |
3.0983 |
| H6 |
2.2437 |
1.0815 |
2.7822 |
3.0983 |
2.5147 |
| 1.8504 |
| H7 |
2.2437 |
1.0815 |
2.7822 |
2.5147 |
3.0983 |
1.8504 |
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Maximum atom distance is 3.0983Å
between atoms H4 and H6.
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 |
|
C1 |
C2 |
H6 |
120.792 |
|
C1 |
C2 |
H7 |
120.792 |
|
C2 |
C1 |
H3 |
111.786 |
|
C2 |
C1 |
H4 |
111.693 |
|
C2 |
C1 |
H5 |
111.693 |
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H3 |
C1 |
H4 |
106.587 |
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H3 |
C1 |
H5 |
106.587 |
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H4 |
C1 |
H5 |
108.205 |
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H6 |
C2 |
H7 |
117.625 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.