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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
HF/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 |
1.2212 |
|
1.2212 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1232 |
0.3946 |
|
0.3946 |
1.1232 |
0.0000 |
| C3 |
0.0000 |
0.6667 |
-1.0046 |
|
-1.0046 |
0.6667 |
0.0000 |
| C4 |
0.0000 |
-0.6667 |
-1.0046 |
|
-1.0046 |
-0.6667 |
0.0000 |
| C5 |
0.0000 |
-1.1232 |
0.3946 |
|
0.3946 |
-1.1232 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.2924 |
|
2.2924 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1491 |
0.7096 |
|
0.7096 |
2.1491 |
0.0000 |
| H8 |
0.0000 |
1.3144 |
-1.8591 |
|
-1.8591 |
1.3144 |
0.0000 |
| H9 |
0.0000 |
-1.3144 |
-1.8591 |
|
-1.8591 |
-1.3144 |
0.0000 |
| H10 |
0.0000 |
-2.1491 |
0.7096 |
|
0.7096 |
-2.1491 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3946 |
2.3235 |
2.3235 |
1.3946 |
1.0712 |
2.2092 |
3.3490 |
3.3490 |
2.2092 |
| C2 |
1.3946 |
|
1.4718 |
2.2719 |
2.2465 |
2.2053 |
1.0732 |
2.2617 |
3.3198 |
3.2875 |
| C3 |
2.3235 |
1.4718 |
|
1.3334 |
2.2719 |
3.3637 |
2.2662 |
1.0722 |
2.1575 |
3.2966 |
| C4 |
2.3235 |
2.2719 |
1.3334 |
|
1.4718 |
3.3637 |
3.2966 |
2.1575 |
1.0722 |
2.2662 |
| C5 |
1.3946 |
2.2465 |
2.2719 |
1.4718 |
| 2.2053 |
3.2875 |
3.3198 |
2.2617 |
1.0732 |
| H6 |
1.0712 |
2.2053 |
3.3637 |
3.3637 |
2.2053 |
| 2.6691 |
4.3545 |
4.3545 |
2.6691 |
| H7 |
2.2092 |
1.0732 |
2.2662 |
3.2966 |
3.2875 |
2.6691 |
| 2.7008 |
4.3121 |
4.2982 |
| H8 |
3.3490 |
2.2617 |
1.0722 |
2.1575 |
3.3198 |
4.3545 |
2.7008 |
| 2.6288 |
4.3121 |
| H9 |
3.3490 |
3.3198 |
2.1575 |
1.0722 |
2.2617 |
4.3545 |
4.3121 |
2.6288 |
| 2.7008 |
| H10 |
2.2092 |
3.2875 |
3.2966 |
2.2662 |
1.0732 |
2.6691 |
4.2982 |
4.3121 |
2.7008 |
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Maximum atom distance is 4.3545Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.281 |
|
C1 |
C5 |
C4 |
108.281 |
|
C2 |
C1 |
C5 |
107.299 |
|
C2 |
C3 |
C4 |
108.070 |
|
C3 |
C4 |
C5 |
108.070 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.580 |
|
C1 |
C5 |
H10 |
126.580 |
|
C2 |
C1 |
H6 |
126.351 |
|
C2 |
C3 |
H8 |
124.767 |
|
C3 |
C2 |
H7 |
125.139 |
|
C3 |
C4 |
H9 |
127.163 |
|
C4 |
C3 |
H8 |
127.163 |
|
C4 |
C5 |
H10 |
125.139 |
|
C5 |
C1 |
H6 |
126.351 |
|
C5 |
C4 |
H9 |
124.767 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.