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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
CCD/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0121 |
-0.7085 |
0.0000 |
|
-0.7086 |
0.0000 |
-0.0032 |
| C2 |
-0.0121 |
0.8081 |
0.0000 |
|
0.8078 |
0.0000 |
-0.0223 |
| H3 |
1.0150 |
-1.1152 |
0.0000 |
|
-1.1023 |
0.0000 |
1.0290 |
| H4 |
-0.5225 |
-1.1011 |
0.8909 |
|
-1.1076 |
0.8909 |
-0.5086 |
| H5 |
-0.5225 |
-1.1011 |
-0.8909 |
|
-1.1076 |
-0.8909 |
-0.5086 |
| H6 |
0.0876 |
1.3602 |
-0.9314 |
|
1.3612 |
-0.9314 |
0.0705 |
| H7 |
0.0876 |
1.3602 |
0.9314 |
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1.3612 |
0.9314 |
0.0705 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5166 |
1.1047 |
1.0992 |
1.0992 |
2.2709 |
2.2709 |
| C2 |
1.5166 |
| 2.1803 |
2.1677 |
2.1677 |
1.0873 |
1.0873 |
| H3 |
1.1047 |
2.1803 |
| 1.7770 |
1.7770 |
2.8026 |
2.8026 |
| H4 |
1.0992 |
2.1677 |
1.7770 |
| 1.7818 |
3.1226 |
2.5361 |
| H5 |
1.0992 |
2.1677 |
1.7770 |
1.7818 |
| 2.5361 |
3.1226 |
| H6 |
2.2709 |
1.0873 |
2.8026 |
3.1226 |
2.5361 |
| 1.8628 |
| H7 |
2.2709 |
1.0873 |
2.8026 |
2.5361 |
3.1226 |
1.8628 |
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Maximum atom distance is 3.1226Å
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 |
120.515 |
|
C1 |
C2 |
H7 |
120.515 |
|
C2 |
C1 |
H3 |
111.599 |
|
C2 |
C1 |
H4 |
110.923 |
|
C2 |
C1 |
H5 |
110.923 |
|
H3 |
C1 |
H4 |
107.474 |
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H3 |
C1 |
H5 |
107.474 |
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H4 |
C1 |
H5 |
108.285 |
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H6 |
C2 |
H7 |
117.874 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.