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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 C2H5 (Ethyl radical)
2A' CS
1910171554
InChI=1S/C2H5/c1-2/h1H2,2H3 INChIKey=QUPDWYMUPZLYJZ-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0107 |
-0.6957 |
0.0000 |
|
0.0001 |
-0.0106 |
-0.6957 |
| C2 |
-0.0107 |
0.7985 |
0.0000 |
|
0.0001 |
-0.0106 |
0.7985 |
| H3 |
1.0187 |
-1.1177 |
0.0000 |
|
-0.0054 |
1.0187 |
-1.1177 |
| H4 |
-0.5087 |
-1.1096 |
0.8929 |
|
0.8956 |
-0.5039 |
-1.1096 |
| H5 |
-0.5087 |
-1.1096 |
-0.8929 |
|
-0.8902 |
-0.5134 |
-1.1096 |
| H6 |
0.0632 |
1.3599 |
-0.9321 |
|
-0.9325 |
0.0583 |
1.3599 |
| H7 |
0.0632 |
1.3599 |
0.9321 |
|
0.9318 |
0.0682 |
1.3599 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4942 |
1.1125 |
1.1030 |
1.1030 |
2.2583 |
2.2583 |
| C2 |
1.4942 |
| 2.1752 |
2.1648 |
2.1648 |
1.0907 |
1.0907 |
| H3 |
1.1125 |
2.1752 |
| 1.7693 |
1.7693 |
2.8144 |
2.8144 |
| H4 |
1.1030 |
2.1648 |
1.7693 |
| 1.7858 |
3.1235 |
2.5352 |
| H5 |
1.1030 |
2.1648 |
1.7693 |
1.7858 |
| 2.5352 |
3.1235 |
| H6 |
2.2583 |
1.0907 |
2.8144 |
3.1235 |
2.5352 |
| 1.8643 |
| H7 |
2.2583 |
1.0907 |
2.8144 |
2.5352 |
3.1235 |
1.8643 |
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Maximum atom distance is 3.1235Å
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 |
120.980 |
|
C1 |
C2 |
H7 |
120.980 |
|
C2 |
C1 |
H3 |
112.293 |
|
C2 |
C1 |
H4 |
112.039 |
|
C2 |
C1 |
H5 |
112.039 |
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H3 |
C1 |
H4 |
105.987 |
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H3 |
C1 |
H5 |
105.987 |
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H4 |
C1 |
H5 |
108.098 |
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H6 |
C2 |
H7 |
117.446 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.