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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
MP2/CEP-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 |
1.2391 |
|
1.2391 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1361 |
0.3971 |
|
0.3971 |
1.1361 |
0.0000 |
| C3 |
0.0000 |
0.6983 |
-1.0175 |
|
-1.0175 |
0.6983 |
0.0000 |
| C4 |
0.0000 |
-0.6983 |
-1.0175 |
|
-1.0175 |
-0.6983 |
0.0000 |
| C5 |
0.0000 |
-1.1361 |
0.3971 |
|
0.3971 |
-1.1361 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3292 |
|
2.3292 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1790 |
0.7274 |
|
0.7274 |
2.1790 |
0.0000 |
| H8 |
0.0000 |
1.3598 |
-1.8866 |
|
-1.8866 |
1.3598 |
0.0000 |
| H9 |
0.0000 |
-1.3598 |
-1.8866 |
|
-1.8866 |
-1.3598 |
0.0000 |
| H10 |
0.0000 |
-2.1790 |
0.7274 |
|
0.7274 |
-2.1790 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4141 |
2.3622 |
2.3622 |
1.4141 |
1.0901 |
2.2383 |
3.4086 |
3.4086 |
2.2383 |
| C2 |
1.4141 |
|
1.4808 |
2.3165 |
2.2722 |
2.2414 |
1.0940 |
2.2946 |
3.3830 |
3.3315 |
| C3 |
2.3622 |
1.4808 |
|
1.3966 |
2.3165 |
3.4188 |
2.2885 |
1.0921 |
2.2340 |
3.3651 |
| C4 |
2.3622 |
2.3165 |
1.3966 |
|
1.4808 |
3.4188 |
3.3651 |
2.2340 |
1.0921 |
2.2885 |
| C5 |
1.4141 |
2.2722 |
2.3165 |
1.4808 |
| 2.2414 |
3.3315 |
3.3830 |
2.2946 |
1.0940 |
| H6 |
1.0901 |
2.2414 |
3.4188 |
3.4188 |
2.2414 |
| 2.7044 |
4.4296 |
4.4296 |
2.7044 |
| H7 |
2.2383 |
1.0940 |
2.2885 |
3.3651 |
3.3315 |
2.7044 |
| 2.7393 |
4.3995 |
4.3580 |
| H8 |
3.4086 |
2.2946 |
1.0921 |
2.2340 |
3.3830 |
4.4296 |
2.7393 |
| 2.7195 |
4.3995 |
| H9 |
3.4086 |
3.3830 |
2.2340 |
1.0921 |
2.2946 |
4.4296 |
4.3995 |
2.7195 |
| 2.7393 |
| H10 |
2.2383 |
3.3315 |
3.3651 |
2.2885 |
1.0940 |
2.7044 |
4.3580 |
4.3995 |
2.7393 |
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Maximum atom distance is 4.4296Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.347 |
|
C1 |
C5 |
C4 |
109.347 |
|
C2 |
C1 |
C5 |
106.912 |
|
C2 |
C3 |
C4 |
107.197 |
|
C3 |
C4 |
C5 |
107.197 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
125.881 |
|
C1 |
C5 |
H10 |
125.881 |
|
C2 |
C1 |
H6 |
126.544 |
|
C2 |
C3 |
H8 |
125.527 |
|
C3 |
C2 |
H7 |
124.771 |
|
C3 |
C4 |
H9 |
127.276 |
|
C4 |
C3 |
H8 |
127.276 |
|
C4 |
C5 |
H10 |
124.771 |
|
C5 |
C1 |
H6 |
126.544 |
|
C5 |
C4 |
H9 |
125.527 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.