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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
HF/aug-cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0148 |
-0.6973 |
0.0000 |
|
-0.6974 |
0.0000 |
-0.0041 |
| C2 |
-0.0148 |
0.7969 |
0.0000 |
|
0.7966 |
0.0000 |
-0.0271 |
| H3 |
0.9978 |
-1.0970 |
0.0000 |
|
-1.0815 |
0.0000 |
1.0145 |
| H4 |
-0.5139 |
-1.0916 |
0.8767 |
|
-1.0993 |
0.8767 |
-0.4970 |
| H5 |
-0.5139 |
-1.0916 |
-0.8767 |
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-1.0993 |
-0.8767 |
-0.4970 |
| H6 |
0.1038 |
1.3411 |
-0.9169 |
|
1.3425 |
-0.9169 |
0.0832 |
| H7 |
0.1038 |
1.3411 |
0.9169 |
|
1.3425 |
0.9169 |
0.0832 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4942 |
1.0886 |
1.0831 |
1.0831 |
2.2382 |
2.2382 |
| C2 |
1.4942 |
| 2.1476 |
2.1410 |
2.1410 |
1.0728 |
1.0728 |
| H3 |
1.0886 |
2.1476 |
| 1.7475 |
1.7475 |
2.7539 |
2.7539 |
| H4 |
1.0831 |
2.1410 |
1.7475 |
| 1.7535 |
3.0848 |
2.5101 |
| H5 |
1.0831 |
2.1410 |
1.7475 |
1.7535 |
| 2.5101 |
3.0848 |
| H6 |
2.2382 |
1.0728 |
2.7539 |
3.0848 |
2.5101 |
| 1.8338 |
| H7 |
2.2382 |
1.0728 |
2.7539 |
2.5101 |
3.0848 |
1.8338 |
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Maximum atom distance is 3.0848Å
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 |
120.479 |
|
C1 |
C2 |
H7 |
120.479 |
|
C2 |
C1 |
H3 |
111.541 |
|
C2 |
C1 |
H4 |
111.349 |
|
C2 |
C1 |
H5 |
111.349 |
|
H3 |
C1 |
H4 |
107.152 |
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H3 |
C1 |
H5 |
107.152 |
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H4 |
C1 |
H5 |
108.082 |
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H6 |
C2 |
H7 |
117.452 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.