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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
MP4/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2329 |
|
1.2329 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1393 |
0.4065 |
|
0.4065 |
1.1393 |
0.0000 |
| C3 |
0.0000 |
0.6885 |
-1.0242 |
|
-1.0242 |
0.6885 |
0.0000 |
| C4 |
0.0000 |
-0.6885 |
-1.0242 |
|
-1.0242 |
-0.6885 |
0.0000 |
| C5 |
0.0000 |
-1.1393 |
0.4065 |
|
0.4065 |
-1.1393 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3171 |
|
2.3171 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1754 |
0.7327 |
|
0.7327 |
2.1754 |
0.0000 |
| H8 |
0.0000 |
1.3506 |
-1.8839 |
|
-1.8839 |
1.3506 |
0.0000 |
| H9 |
0.0000 |
-1.3506 |
-1.8839 |
|
-1.8839 |
-1.3506 |
0.0000 |
| H10 |
0.0000 |
-2.1754 |
0.7327 |
|
0.7327 |
-2.1754 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4075 |
2.3597 |
2.3597 |
1.4075 |
1.0842 |
2.2322 |
3.3968 |
3.3968 |
2.2322 |
| C2 |
1.4075 |
|
1.5001 |
2.3212 |
2.2787 |
2.2245 |
1.0862 |
2.3002 |
3.3832 |
3.3308 |
| C3 |
2.3597 |
1.5001 |
|
1.3769 |
2.3212 |
3.4115 |
2.3017 |
1.0851 |
2.2129 |
3.3599 |
| C4 |
2.3597 |
2.3212 |
1.3769 |
|
1.5001 |
3.4115 |
3.3599 |
2.2129 |
1.0851 |
2.3017 |
| C5 |
1.4075 |
2.2787 |
2.3212 |
1.5001 |
| 2.2245 |
3.3308 |
3.3832 |
2.3002 |
1.0862 |
| H6 |
1.0842 |
2.2245 |
3.4115 |
3.4115 |
2.2245 |
| 2.6912 |
4.4128 |
4.4128 |
2.6912 |
| H7 |
2.2322 |
1.0862 |
2.3017 |
3.3599 |
3.3308 |
2.6912 |
| 2.7436 |
4.3909 |
4.3509 |
| H8 |
3.3968 |
2.3002 |
1.0851 |
2.2129 |
3.3832 |
4.4128 |
2.7436 |
| 2.7012 |
4.3909 |
| H9 |
3.3968 |
3.3832 |
2.2129 |
1.0851 |
2.3002 |
4.4128 |
4.3909 |
2.7012 |
| 2.7436 |
| H10 |
2.2322 |
3.3308 |
3.3599 |
2.3017 |
1.0862 |
2.6912 |
4.3509 |
4.3909 |
2.7436 |
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Maximum atom distance is 4.4128Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.460 |
|
C1 |
C5 |
C4 |
108.460 |
|
C2 |
C1 |
C5 |
108.095 |
|
C2 |
C3 |
C4 |
107.492 |
|
C3 |
C4 |
C5 |
107.492 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.572 |
|
C1 |
C5 |
H10 |
126.572 |
|
C2 |
C1 |
H6 |
125.953 |
|
C2 |
C3 |
H8 |
124.905 |
|
C3 |
C2 |
H7 |
124.968 |
|
C3 |
C4 |
H9 |
127.603 |
|
C4 |
C3 |
H8 |
127.603 |
|
C4 |
C5 |
H10 |
124.968 |
|
C5 |
C1 |
H6 |
125.953 |
|
C5 |
C4 |
H9 |
124.905 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.