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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
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0211 |
-0.7019 |
0.0000 |
|
0.0002 |
-0.0211 |
-0.7019 |
| C2 |
-0.0211 |
0.8042 |
0.0000 |
|
0.0002 |
-0.0211 |
0.8042 |
| H3 |
1.0049 |
-1.1111 |
0.0000 |
|
-0.0096 |
1.0049 |
-1.1111 |
| H4 |
-0.5274 |
-1.0983 |
0.8907 |
|
0.8956 |
-0.5189 |
-1.0983 |
| H5 |
-0.5274 |
-1.0983 |
-0.8907 |
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-0.8856 |
-0.5359 |
-1.0983 |
| H6 |
0.1514 |
1.3469 |
-0.9333 |
|
-0.9347 |
0.1425 |
1.3469 |
| H7 |
0.1514 |
1.3469 |
0.9333 |
|
0.9319 |
0.1603 |
1.3469 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5062 |
1.1046 |
1.0985 |
1.0985 |
2.2579 |
2.2579 |
| C2 |
1.5062 |
| 2.1728 |
2.1608 |
2.1608 |
1.0933 |
1.0933 |
| H3 |
1.1046 |
2.1728 |
| 1.7725 |
1.7725 |
2.7643 |
2.7643 |
| H4 |
1.0985 |
2.1608 |
1.7725 |
| 1.7813 |
3.1251 |
2.5380 |
| H5 |
1.0985 |
2.1608 |
1.7725 |
1.7813 |
| 2.5380 |
3.1251 |
| H6 |
2.2579 |
1.0933 |
2.7643 |
3.1251 |
2.5380 |
| 1.8667 |
| H7 |
2.2579 |
1.0933 |
2.7643 |
2.5380 |
3.1251 |
1.8667 |
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Maximum atom distance is 3.1251Å
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 |
119.756 |
|
C1 |
C2 |
H7 |
119.756 |
|
C2 |
C1 |
H3 |
111.743 |
|
C2 |
C1 |
H4 |
111.149 |
|
C2 |
C1 |
H5 |
111.149 |
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H3 |
C1 |
H4 |
107.129 |
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H3 |
C1 |
H5 |
107.129 |
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H4 |
C1 |
H5 |
108.341 |
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H6 |
C2 |
H7 |
117.232 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.