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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0102 |
-0.7016 |
0.0000 |
|
0.0001 |
-0.0102 |
-0.7016 |
| C2 |
-0.0102 |
0.8033 |
0.0000 |
|
0.0001 |
-0.0102 |
0.8033 |
| H3 |
1.0233 |
-1.1168 |
0.0000 |
|
-0.0074 |
1.0233 |
-1.1168 |
| H4 |
-0.5127 |
-1.1073 |
0.8957 |
|
0.8994 |
-0.5062 |
-1.1073 |
| H5 |
-0.5127 |
-1.1073 |
-0.8957 |
|
-0.8920 |
-0.5192 |
-1.1073 |
| H6 |
0.0624 |
1.3606 |
-0.9354 |
|
-0.9358 |
0.0556 |
1.3606 |
| H7 |
0.0624 |
1.3606 |
0.9354 |
|
0.9349 |
0.0691 |
1.3606 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5049 |
1.1138 |
1.1043 |
1.1043 |
2.2656 |
2.2656 |
| C2 |
1.5049 |
| 2.1806 |
2.1692 |
2.1692 |
1.0912 |
1.0912 |
| H3 |
1.1138 |
2.1806 |
| 1.7781 |
1.7781 |
2.8171 |
2.8171 |
| H4 |
1.1043 |
2.1692 |
1.7781 |
| 1.7914 |
3.1264 |
2.5344 |
| H5 |
1.1043 |
2.1692 |
1.7781 |
1.7914 |
| 2.5344 |
3.1264 |
| H6 |
2.2656 |
1.0912 |
2.8171 |
3.1264 |
2.5344 |
| 1.8707 |
| H7 |
2.2656 |
1.0912 |
2.8171 |
2.5344 |
3.1264 |
1.8707 |
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Maximum atom distance is 3.1264Å
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 |
120.714 |
|
C1 |
C2 |
H7 |
120.714 |
|
C2 |
C1 |
H3 |
111.889 |
|
C2 |
C1 |
H4 |
111.557 |
|
C2 |
C1 |
H5 |
111.557 |
|
H3 |
C1 |
H4 |
106.574 |
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H3 |
C1 |
H5 |
106.574 |
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H4 |
C1 |
H5 |
108.413 |
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H6 |
C2 |
H7 |
117.997 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.