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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 C5H7 (cyclopentenyl radical)
2A2 C2V
1910171554
InChI=1S/C5H7/c1-2-4-5-3-1/h1-3H,4-5H2 INChIKey=MNLVCBKWEVXHGE-UHFFFAOYSA-N
PBEPBE/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2708 |
|
1.2708 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1512 |
0.5055 |
|
0.5055 |
1.1512 |
0.0000 |
| C3 |
0.0000 |
-1.1512 |
0.5055 |
|
0.5055 |
-1.1512 |
0.0000 |
| C4 |
0.0000 |
0.7747 |
-0.9626 |
|
-0.9626 |
0.7747 |
0.0000 |
| C5 |
0.0000 |
-0.7747 |
-0.9626 |
|
-0.9626 |
-0.7747 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3650 |
|
2.3650 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.2186 |
0.7232 |
|
0.7232 |
2.2186 |
0.0000 |
| H8 |
0.0000 |
-2.2186 |
0.7232 |
|
0.7232 |
-2.2186 |
0.0000 |
| H9 |
0.8793 |
1.1944 |
-1.4880 |
|
-1.4880 |
1.1944 |
0.8793 |
| H10 |
-0.8793 |
1.1944 |
-1.4880 |
|
-1.4880 |
1.1944 |
-0.8793 |
| H11 |
0.8793 |
-1.1944 |
-1.4880 |
|
-1.4880 |
-1.1944 |
0.8793 |
| H12 |
-0.8793 |
-1.1944 |
-1.4880 |
|
-1.4880 |
-1.1944 |
-0.8793 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3823 |
1.3823 |
2.3639 |
2.3639 |
1.0943 |
2.2852 |
2.2852 |
3.1321 |
3.1321 |
3.1321 |
3.1321 |
| C2 |
1.3823 |
| 2.3024 |
1.5156 |
2.4217 |
2.1870 |
1.0894 |
3.3768 |
2.1792 |
2.1792 |
3.2014 |
3.2014 |
| C3 |
1.3823 |
2.3024 |
| 2.4217 |
1.5156 |
2.1870 |
3.3768 |
1.0894 |
3.2014 |
3.2014 |
2.1792 |
2.1792 |
| C4 |
2.3639 |
1.5156 |
2.4217 |
|
1.5494 |
3.4166 |
2.2196 |
3.4354 |
1.1069 |
1.1069 |
2.2196 |
2.2196 |
| C5 |
2.3639 |
2.4217 |
1.5156 |
1.5494 |
| 3.4166 |
3.4354 |
2.2196 |
2.2196 |
2.2196 |
1.1069 |
1.1069 |
| H6 |
1.0943 |
2.1870 |
2.1870 |
3.4166 |
3.4166 |
| 2.7600 |
2.7600 |
4.1286 |
4.1286 |
4.1286 |
4.1286 |
| H7 |
2.2852 |
1.0894 |
3.3768 |
2.2196 |
3.4354 |
2.7600 |
| 4.4372 |
2.5907 |
2.5907 |
4.1607 |
4.1607 |
| H8 |
2.2852 |
3.3768 |
1.0894 |
3.4354 |
2.2196 |
2.7600 |
4.4372 |
| 4.1607 |
4.1607 |
2.5907 |
2.5907 |
| H9 |
3.1321 |
2.1792 |
3.2014 |
1.1069 |
2.2196 |
4.1286 |
2.5907 |
4.1607 |
| 1.7586 |
2.3888 |
2.9663 |
| H10 |
3.1321 |
2.1792 |
3.2014 |
1.1069 |
2.2196 |
4.1286 |
2.5907 |
4.1607 |
1.7586 |
| 2.9663 |
2.3888 |
| H11 |
3.1321 |
3.2014 |
2.1792 |
2.2196 |
1.1069 |
4.1286 |
4.1607 |
2.5907 |
2.3888 |
2.9663 |
| 1.7586 |
| H12 |
3.1321 |
3.2014 |
2.1792 |
2.2196 |
1.1069 |
4.1286 |
4.1607 |
2.5907 |
2.9663 |
2.3888 |
1.7586 |
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Maximum atom distance is 4.4372Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
109.230 |
|
C1 |
C3 |
C5 |
109.230 |
|
C2 |
C1 |
C3 |
112.774 |
|
C2 |
C4 |
C5 |
104.383 |
|
C3 |
C5 |
C4 |
104.383 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
134.860 |
|
C1 |
C3 |
H8 |
134.860 |
|
C2 |
C1 |
H6 |
123.613 |
|
C2 |
C4 |
H9 |
111.443 |
|
C2 |
C4 |
H10 |
111.443 |
|
C3 |
C1 |
H6 |
123.613 |
|
C3 |
C5 |
H11 |
111.443 |
|
C3 |
C5 |
H12 |
111.443 |
|
C4 |
C2 |
H7 |
115.910 |
|
C4 |
C5 |
H11 |
112.280 |
|
C4 |
C5 |
H12 |
112.280 |
|
C5 |
C3 |
H8 |
115.910 |
|
C5 |
C4 |
H9 |
112.280 |
|
C5 |
C4 |
H10 |
112.280 |
|
H9 |
C4 |
H10 |
105.187 |
|
H11 |
C5 |
H12 |
105.187 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.