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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 C5H5 (cyclopentadienyl radical)
2B1 C2V
1910171554
InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H INChIKey=HPYIUKIBUJFXII-UHFFFAOYSA-N
PBEPBEultrafine/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2331 |
|
1.2331 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1309 |
0.3943 |
|
0.3943 |
1.1309 |
0.0000 |
| C3 |
0.0000 |
0.6860 |
-1.0112 |
|
-1.0112 |
0.6860 |
0.0000 |
| C4 |
0.0000 |
-0.6860 |
-1.0112 |
|
-1.0112 |
-0.6860 |
0.0000 |
| C5 |
0.0000 |
-1.1309 |
0.3943 |
|
0.3943 |
-1.1309 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3281 |
|
2.3281 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1798 |
0.7217 |
|
0.7217 |
2.1798 |
0.0000 |
| H8 |
0.0000 |
1.3503 |
-1.8833 |
|
-1.8833 |
1.3503 |
0.0000 |
| H9 |
0.0000 |
-1.3503 |
-1.8833 |
|
-1.8833 |
-1.3503 |
0.0000 |
| H10 |
0.0000 |
-2.1798 |
0.7217 |
|
0.7217 |
-2.1798 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4080 |
2.3468 |
2.3468 |
1.4080 |
1.0950 |
2.2390 |
3.3964 |
3.3964 |
2.2390 |
| C2 |
1.4080 |
|
1.4743 |
2.2971 |
2.2619 |
2.2402 |
1.0988 |
2.2882 |
3.3681 |
3.3269 |
| C3 |
2.3468 |
1.4743 |
|
1.3719 |
2.2971 |
3.4091 |
2.2879 |
1.0963 |
2.2151 |
3.3490 |
| C4 |
2.3468 |
2.2971 |
1.3719 |
|
1.4743 |
3.4091 |
3.3490 |
2.2151 |
1.0963 |
2.2879 |
| C5 |
1.4080 |
2.2619 |
2.2971 |
1.4743 |
| 2.2402 |
3.3269 |
3.3681 |
2.2882 |
1.0988 |
| H6 |
1.0950 |
2.2402 |
3.4091 |
3.4091 |
2.2402 |
| 2.7078 |
4.4226 |
4.4226 |
2.7078 |
| H7 |
2.2390 |
1.0988 |
2.2879 |
3.3490 |
3.3269 |
2.7078 |
| 2.7339 |
4.3872 |
4.3596 |
| H8 |
3.3964 |
2.2882 |
1.0963 |
2.2151 |
3.3681 |
4.4226 |
2.7339 |
| 2.7005 |
4.3872 |
| H9 |
3.3964 |
3.3681 |
2.2151 |
1.0963 |
2.2882 |
4.4226 |
4.3872 |
2.7005 |
| 2.7339 |
| H10 |
2.2390 |
3.3269 |
3.3490 |
2.2879 |
1.0988 |
2.7078 |
4.3596 |
4.3872 |
2.7339 |
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Maximum atom distance is 4.4226Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.997 |
|
C1 |
C5 |
C4 |
108.997 |
|
C2 |
C1 |
C5 |
106.873 |
|
C2 |
C3 |
C4 |
107.567 |
|
C3 |
C4 |
C5 |
107.567 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.103 |
|
C1 |
C5 |
H10 |
126.103 |
|
C2 |
C1 |
H6 |
126.564 |
|
C2 |
C3 |
H8 |
125.135 |
|
C3 |
C2 |
H7 |
124.901 |
|
C3 |
C4 |
H9 |
127.298 |
|
C4 |
C3 |
H8 |
127.298 |
|
C4 |
C5 |
H10 |
124.901 |
|
C5 |
C1 |
H6 |
126.564 |
|
C5 |
C4 |
H9 |
125.135 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.