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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
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0103 |
-0.6914 |
0.0000 |
|
-0.6915 |
0.0000 |
-0.0044 |
| C2 |
-0.0103 |
0.7923 |
0.0000 |
|
0.7922 |
0.0000 |
-0.0171 |
| H3 |
1.0111 |
-1.1063 |
0.0000 |
|
-1.0977 |
0.0000 |
1.0205 |
| H4 |
-0.5075 |
-1.1009 |
0.8851 |
|
-1.1052 |
0.8851 |
-0.4981 |
| H5 |
-0.5075 |
-1.1009 |
-0.8851 |
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-1.1052 |
-0.8851 |
-0.4981 |
| H6 |
0.0638 |
1.3514 |
-0.9260 |
|
1.3519 |
-0.9260 |
0.0522 |
| H7 |
0.0638 |
1.3514 |
0.9260 |
|
1.3519 |
0.9260 |
0.0522 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4837 |
1.1025 |
1.0947 |
1.0947 |
2.2441 |
2.2441 |
| C2 |
1.4837 |
| 2.1559 |
2.1482 |
2.1482 |
1.0842 |
1.0842 |
| H3 |
1.1025 |
2.1559 |
| 1.7577 |
1.7577 |
2.7920 |
2.7920 |
| H4 |
1.0947 |
2.1482 |
1.7577 |
| 1.7702 |
3.1016 |
2.5182 |
| H5 |
1.0947 |
2.1482 |
1.7577 |
1.7702 |
| 2.5182 |
3.1016 |
| H6 |
2.2441 |
1.0842 |
2.7920 |
3.1016 |
2.5182 |
| 1.8520 |
| H7 |
2.2441 |
1.0842 |
2.7920 |
2.5182 |
3.1016 |
1.8520 |
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Maximum atom distance is 3.1016Å
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 |
121.041 |
|
C1 |
C2 |
H7 |
121.041 |
|
C2 |
C1 |
H3 |
112.108 |
|
C2 |
C1 |
H4 |
111.967 |
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C2 |
C1 |
H5 |
111.967 |
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H3 |
C1 |
H4 |
106.261 |
|
H3 |
C1 |
H5 |
106.261 |
|
H4 |
C1 |
H5 |
107.914 |
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H6 |
C2 |
H7 |
117.315 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.