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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
PBEPBEultrafine/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 |
1.2319 |
|
1.2319 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1289 |
0.3939 |
|
0.3939 |
1.1289 |
0.0000 |
| C3 |
0.0000 |
0.6847 |
-1.0102 |
|
-1.0102 |
0.6847 |
0.0000 |
| C4 |
0.0000 |
-0.6847 |
-1.0102 |
|
-1.0102 |
-0.6847 |
0.0000 |
| C5 |
0.0000 |
-1.1289 |
0.3939 |
|
0.3939 |
-1.1289 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3218 |
|
2.3218 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1728 |
0.7186 |
|
0.7186 |
2.1728 |
0.0000 |
| H8 |
0.0000 |
1.3473 |
-1.8771 |
|
-1.8771 |
1.3473 |
0.0000 |
| H9 |
0.0000 |
-1.3473 |
-1.8771 |
|
-1.8771 |
-1.3473 |
0.0000 |
| H10 |
0.0000 |
-2.1728 |
0.7186 |
|
0.7186 |
-2.1728 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4059 |
2.3443 |
2.3443 |
1.4059 |
1.0899 |
2.2326 |
3.3883 |
3.3883 |
2.2326 |
| C2 |
1.4059 |
|
1.4727 |
2.2936 |
2.2577 |
2.2341 |
1.0933 |
2.2815 |
3.3599 |
3.3176 |
| C3 |
2.3443 |
1.4727 |
|
1.3695 |
2.2936 |
3.4017 |
2.2811 |
1.0911 |
2.2092 |
3.3399 |
| C4 |
2.3443 |
2.2936 |
1.3695 |
|
1.4727 |
3.4017 |
3.3399 |
2.2092 |
1.0911 |
2.2811 |
| C5 |
1.4059 |
2.2577 |
2.2936 |
1.4727 |
| 2.2341 |
3.3176 |
3.3599 |
2.2815 |
1.0933 |
| H6 |
1.0899 |
2.2341 |
3.4017 |
3.4017 |
2.2341 |
| 2.7003 |
4.4098 |
4.4098 |
2.7003 |
| H7 |
2.2326 |
1.0933 |
2.2811 |
3.3399 |
3.3176 |
2.7003 |
| 2.7238 |
4.3737 |
4.3457 |
| H8 |
3.3883 |
2.2815 |
1.0911 |
2.2092 |
3.3599 |
4.4098 |
2.7238 |
| 2.6946 |
4.3737 |
| H9 |
3.3883 |
3.3599 |
2.2092 |
1.0911 |
2.2815 |
4.4098 |
4.3737 |
2.6946 |
| 2.7238 |
| H10 |
2.2326 |
3.3176 |
3.3399 |
2.2811 |
1.0933 |
2.7003 |
4.3457 |
4.3737 |
2.7238 |
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Maximum atom distance is 4.4098Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.035 |
|
C1 |
C5 |
C4 |
109.035 |
|
C2 |
C1 |
C5 |
106.826 |
|
C2 |
C3 |
C4 |
107.553 |
|
C3 |
C4 |
C5 |
107.553 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.136 |
|
C1 |
C5 |
H10 |
126.136 |
|
C2 |
C1 |
H6 |
126.587 |
|
C2 |
C3 |
H8 |
125.056 |
|
C3 |
C2 |
H7 |
124.830 |
|
C3 |
C4 |
H9 |
127.392 |
|
C4 |
C3 |
H8 |
127.392 |
|
C4 |
C5 |
H10 |
124.830 |
|
C5 |
C1 |
H6 |
126.587 |
|
C5 |
C4 |
H9 |
125.056 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.