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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
PBEPBE/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2276 |
|
1.2276 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1257 |
0.3932 |
|
0.3932 |
1.1257 |
0.0000 |
| C3 |
0.0000 |
0.6834 |
-1.0072 |
|
-1.0072 |
0.6834 |
0.0000 |
| C4 |
0.0000 |
-0.6834 |
-1.0072 |
|
-1.0072 |
-0.6834 |
0.0000 |
| C5 |
0.0000 |
-1.1257 |
0.3932 |
|
0.3932 |
-1.1257 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3135 |
|
2.3135 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1659 |
0.7175 |
|
0.7175 |
2.1659 |
0.0000 |
| H8 |
0.0000 |
1.3405 |
-1.8728 |
|
-1.8728 |
1.3405 |
0.0000 |
| H9 |
0.0000 |
-1.3405 |
-1.8728 |
|
-1.8728 |
-1.3405 |
0.0000 |
| H10 |
0.0000 |
-2.1659 |
0.7175 |
|
0.7175 |
-2.1659 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4013 |
2.3369 |
2.3369 |
1.4013 |
1.0859 |
2.2251 |
3.3778 |
3.3778 |
2.2251 |
| C2 |
1.4013 |
|
1.4686 |
2.2878 |
2.2515 |
2.2260 |
1.0895 |
2.2761 |
3.3492 |
3.3076 |
| C3 |
2.3369 |
1.4686 |
|
1.3668 |
2.2878 |
3.3903 |
2.2742 |
1.0868 |
2.2012 |
3.3306 |
| C4 |
2.3369 |
2.2878 |
1.3668 |
|
1.4686 |
3.3903 |
3.3306 |
2.2012 |
1.0868 |
2.2742 |
| C5 |
1.4013 |
2.2515 |
2.2878 |
1.4686 |
| 2.2260 |
3.3076 |
3.3492 |
2.2761 |
1.0895 |
| H6 |
1.0859 |
2.2260 |
3.3903 |
3.3903 |
2.2260 |
| 2.6904 |
4.3957 |
4.3957 |
2.6904 |
| H7 |
2.2251 |
1.0895 |
2.2742 |
3.3306 |
3.3076 |
2.6904 |
| 2.7186 |
4.3594 |
4.3317 |
| H8 |
3.3778 |
2.2761 |
1.0868 |
2.2012 |
3.3492 |
4.3957 |
2.7186 |
| 2.6810 |
4.3594 |
| H9 |
3.3778 |
3.3492 |
2.2012 |
1.0868 |
2.2761 |
4.3957 |
4.3594 |
2.6810 |
| 2.7186 |
| H10 |
2.2251 |
3.3076 |
3.3306 |
2.2742 |
1.0895 |
2.6904 |
4.3317 |
4.3594 |
2.7186 |
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Maximum atom distance is 4.3957Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.016 |
|
C1 |
C5 |
C4 |
109.016 |
|
C2 |
C1 |
C5 |
106.907 |
|
C2 |
C3 |
C4 |
107.531 |
|
C3 |
C4 |
C5 |
107.531 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.137 |
|
C1 |
C5 |
H10 |
126.137 |
|
C2 |
C1 |
H6 |
126.547 |
|
C2 |
C3 |
H8 |
125.265 |
|
C3 |
C2 |
H7 |
124.847 |
|
C3 |
C4 |
H9 |
127.204 |
|
C4 |
C3 |
H8 |
127.204 |
|
C4 |
C5 |
H10 |
124.847 |
|
C5 |
C1 |
H6 |
126.547 |
|
C5 |
C4 |
H9 |
125.265 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.