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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
BLYP/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 |
1.2365 |
|
1.2365 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1358 |
0.3969 |
|
0.3969 |
1.1358 |
0.0000 |
| C3 |
0.0000 |
0.6875 |
-1.0156 |
|
-1.0156 |
0.6875 |
0.0000 |
| C4 |
0.0000 |
-0.6875 |
-1.0156 |
|
-1.0156 |
-0.6875 |
0.0000 |
| C5 |
0.0000 |
-1.1358 |
0.3969 |
|
0.3969 |
-1.1358 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3311 |
|
2.3311 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1839 |
0.7242 |
|
0.7242 |
2.1839 |
0.0000 |
| H8 |
0.0000 |
1.3520 |
-1.8868 |
|
-1.8868 |
1.3520 |
0.0000 |
| H9 |
0.0000 |
-1.3520 |
-1.8868 |
|
-1.8868 |
-1.3520 |
0.0000 |
| H10 |
0.0000 |
-2.1839 |
0.7242 |
|
0.7242 |
-2.1839 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4124 |
2.3547 |
2.3547 |
1.4124 |
1.0946 |
2.2431 |
3.4033 |
3.4033 |
2.2431 |
| C2 |
1.4124 |
|
1.4819 |
2.3063 |
2.2715 |
2.2430 |
1.0980 |
2.2939 |
3.3770 |
3.3357 |
| C3 |
2.3547 |
1.4819 |
|
1.3749 |
2.3063 |
3.4165 |
2.2948 |
1.0957 |
2.2177 |
3.3573 |
| C4 |
2.3547 |
2.3063 |
1.3749 |
|
1.4819 |
3.4165 |
3.3573 |
2.2177 |
1.0957 |
2.2948 |
| C5 |
1.4124 |
2.2715 |
2.3063 |
1.4819 |
| 2.2430 |
3.3357 |
3.3770 |
2.2939 |
1.0980 |
| H6 |
1.0946 |
2.2430 |
3.4165 |
3.4165 |
2.2430 |
| 2.7113 |
4.4292 |
4.4292 |
2.7113 |
| H7 |
2.2431 |
1.0980 |
2.2948 |
3.3573 |
3.3357 |
2.7113 |
| 2.7403 |
4.3954 |
4.3677 |
| H8 |
3.4033 |
2.2939 |
1.0957 |
2.2177 |
3.3770 |
4.4292 |
2.7403 |
| 2.7040 |
4.3954 |
| H9 |
3.4033 |
3.3770 |
2.2177 |
1.0957 |
2.2939 |
4.4292 |
4.3954 |
2.7040 |
| 2.7403 |
| H10 |
2.2431 |
3.3357 |
3.3573 |
2.2948 |
1.0980 |
2.7113 |
4.3677 |
4.3954 |
2.7403 |
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Maximum atom distance is 4.4292Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.866 |
|
C1 |
C5 |
C4 |
108.866 |
|
C2 |
C1 |
C5 |
107.051 |
|
C2 |
C3 |
C4 |
107.609 |
|
C3 |
C4 |
C5 |
107.609 |
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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 |
126.474 |
|
C2 |
C3 |
H8 |
125.056 |
|
C3 |
C2 |
H7 |
124.953 |
|
C3 |
C4 |
H9 |
127.335 |
|
C4 |
C3 |
H8 |
127.335 |
|
C4 |
C5 |
H10 |
124.953 |
|
C5 |
C1 |
H6 |
126.474 |
|
C5 |
C4 |
H9 |
125.056 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.