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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0133 |
-0.6969 |
0.0000 |
|
0.0001 |
-0.0133 |
-0.6969 |
| C2 |
-0.0133 |
0.7964 |
0.0000 |
|
0.0001 |
-0.0133 |
0.7964 |
| H3 |
1.0063 |
-1.1058 |
0.0000 |
|
-0.0058 |
1.0063 |
-1.1058 |
| H4 |
-0.5174 |
-1.0945 |
0.8843 |
|
0.8872 |
-0.5123 |
-1.0945 |
| H5 |
-0.5174 |
-1.0945 |
-0.8843 |
|
-0.8813 |
-0.5225 |
-1.0945 |
| H6 |
0.0941 |
1.3489 |
-0.9240 |
|
-0.9246 |
0.0888 |
1.3489 |
| H7 |
0.0941 |
1.3489 |
0.9240 |
|
0.9235 |
0.0995 |
1.3489 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4932 |
1.0986 |
1.0928 |
1.0928 |
2.2473 |
2.2473 |
| C2 |
1.4932 |
| 2.1582 |
2.1474 |
2.1474 |
1.0820 |
1.0820 |
| H3 |
1.0986 |
2.1582 |
| 1.7618 |
1.7618 |
2.7769 |
2.7769 |
| H4 |
1.0928 |
2.1474 |
1.7618 |
| 1.7686 |
3.1006 |
2.5190 |
| H5 |
1.0928 |
2.1474 |
1.7618 |
1.7686 |
| 2.5190 |
3.1006 |
| H6 |
2.2473 |
1.0820 |
2.7769 |
3.1006 |
2.5190 |
| 1.8481 |
| H7 |
2.2473 |
1.0820 |
2.7769 |
2.5190 |
3.1006 |
1.8481 |
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Maximum atom distance is 3.1006Å
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 |
120.706 |
|
C1 |
C2 |
H7 |
120.706 |
|
C2 |
C1 |
H3 |
111.853 |
|
C2 |
C1 |
H4 |
111.336 |
|
C2 |
C1 |
H5 |
111.336 |
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H3 |
C1 |
H4 |
107.019 |
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H3 |
C1 |
H5 |
107.019 |
|
H4 |
C1 |
H5 |
108.040 |
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H6 |
C2 |
H7 |
117.308 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.