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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
B97D3/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0104 |
-0.6932 |
0.0000 |
|
0.0002 |
-0.0103 |
-0.6932 |
| C2 |
-0.0104 |
0.7949 |
0.0000 |
|
0.0002 |
-0.0103 |
0.7949 |
| H3 |
1.0170 |
-1.1086 |
0.0000 |
|
-0.0209 |
1.0168 |
-1.1086 |
| H4 |
-0.5063 |
-1.1039 |
0.8903 |
|
0.9005 |
-0.4879 |
-1.1039 |
| H5 |
-0.5063 |
-1.1039 |
-0.8903 |
|
-0.8797 |
-0.5245 |
-1.1039 |
| H6 |
0.0599 |
1.3533 |
-0.9303 |
|
-0.9313 |
0.0408 |
1.3533 |
| H7 |
0.0599 |
1.3533 |
0.9303 |
|
0.9288 |
0.0790 |
1.3533 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4881 |
1.1082 |
1.0988 |
1.0988 |
2.2491 |
2.2491 |
| C2 |
1.4881 |
| 2.1630 |
2.1550 |
2.1550 |
1.0873 |
1.0873 |
| H3 |
1.1082 |
2.1630 |
| 1.7644 |
1.7644 |
2.8005 |
2.8005 |
| H4 |
1.0988 |
2.1550 |
1.7644 |
| 1.7806 |
3.1102 |
2.5220 |
| H5 |
1.0988 |
2.1550 |
1.7644 |
1.7806 |
| 2.5220 |
3.1102 |
| H6 |
2.2491 |
1.0873 |
2.8005 |
3.1102 |
2.5220 |
| 1.8605 |
| H7 |
2.2491 |
1.0873 |
2.8005 |
2.5220 |
3.1102 |
1.8605 |
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Maximum atom distance is 3.1102Å
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 |
120.905 |
|
C1 |
C2 |
H7 |
120.905 |
|
C2 |
C1 |
H3 |
112.016 |
|
C2 |
C1 |
H4 |
111.951 |
|
C2 |
C1 |
H5 |
111.951 |
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H3 |
C1 |
H4 |
106.160 |
|
H3 |
C1 |
H5 |
106.160 |
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H4 |
C1 |
H5 |
108.245 |
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H6 |
C2 |
H7 |
117.649 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.