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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
B3PW91/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2247 |
|
1.2247 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1229 |
0.3924 |
|
0.3924 |
1.1229 |
0.0000 |
| C3 |
0.0000 |
0.6793 |
-1.0051 |
|
-1.0051 |
0.6793 |
0.0000 |
| C4 |
0.0000 |
-0.6793 |
-1.0051 |
|
-1.0051 |
-0.6793 |
0.0000 |
| C5 |
0.0000 |
-1.1229 |
0.3924 |
|
0.3924 |
-1.1229 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3070 |
|
2.3070 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1593 |
0.7147 |
|
0.7147 |
2.1593 |
0.0000 |
| H8 |
0.0000 |
1.3365 |
-1.8665 |
|
-1.8665 |
1.3365 |
0.0000 |
| H9 |
0.0000 |
-1.3365 |
-1.8665 |
|
-1.8665 |
-1.3365 |
0.0000 |
| H10 |
0.0000 |
-2.1593 |
0.7147 |
|
0.7147 |
-2.1593 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3977 |
2.3310 |
2.3310 |
1.3977 |
1.0823 |
2.2187 |
3.3677 |
3.3677 |
2.2187 |
| C2 |
1.3977 |
|
1.4662 |
2.2806 |
2.2457 |
2.2196 |
1.0853 |
2.2690 |
3.3393 |
3.2979 |
| C3 |
2.3310 |
1.4662 |
|
1.3587 |
2.2806 |
3.3811 |
2.2689 |
1.0834 |
2.1922 |
3.3189 |
| C4 |
2.3310 |
2.2806 |
1.3587 |
|
1.4662 |
3.3811 |
3.3189 |
2.1922 |
1.0834 |
2.2689 |
| C5 |
1.3977 |
2.2457 |
2.2806 |
1.4662 |
| 2.2196 |
3.2979 |
3.3393 |
2.2690 |
1.0853 |
| H6 |
1.0823 |
2.2196 |
3.3811 |
3.3811 |
2.2196 |
| 2.6829 |
4.3823 |
4.3823 |
2.6829 |
| H7 |
2.2187 |
1.0853 |
2.2689 |
3.3189 |
3.2979 |
2.6829 |
| 2.7091 |
4.3454 |
4.3185 |
| H8 |
3.3677 |
2.2690 |
1.0834 |
2.1922 |
3.3393 |
4.3823 |
2.7091 |
| 2.6730 |
4.3454 |
| H9 |
3.3677 |
3.3393 |
2.1922 |
1.0834 |
2.2690 |
4.3823 |
4.3454 |
2.6730 |
| 2.7091 |
| H10 |
2.2187 |
3.2979 |
3.3189 |
2.2689 |
1.0853 |
2.6829 |
4.3185 |
4.3454 |
2.7091 |
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Maximum atom distance is 4.3823Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.939 |
|
C1 |
C5 |
C4 |
108.939 |
|
C2 |
C1 |
C5 |
106.908 |
|
C2 |
C3 |
C4 |
107.607 |
|
C3 |
C4 |
C5 |
107.607 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.181 |
|
C1 |
C5 |
H10 |
126.181 |
|
C2 |
C1 |
H6 |
126.546 |
|
C2 |
C3 |
H8 |
125.052 |
|
C3 |
C2 |
H7 |
124.880 |
|
C3 |
C4 |
H9 |
127.341 |
|
C4 |
C3 |
H8 |
127.341 |
|
C4 |
C5 |
H10 |
124.880 |
|
C5 |
C1 |
H6 |
126.546 |
|
C5 |
C4 |
H9 |
125.052 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.