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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
QCISD/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 |
1.2252 |
|
1.2252 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1276 |
0.3953 |
|
0.3953 |
1.1276 |
0.0000 |
| C3 |
0.0000 |
0.6794 |
-1.0082 |
|
-1.0082 |
0.6794 |
0.0000 |
| C4 |
0.0000 |
-0.6794 |
-1.0082 |
|
-1.0082 |
-0.6794 |
0.0000 |
| C5 |
0.0000 |
-1.1276 |
0.3953 |
|
0.3953 |
-1.1276 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3032 |
|
2.3032 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1590 |
0.7170 |
|
0.7170 |
2.1590 |
0.0000 |
| H8 |
0.0000 |
1.3331 |
-1.8667 |
|
-1.8667 |
1.3331 |
0.0000 |
| H9 |
0.0000 |
-1.3331 |
-1.8667 |
|
-1.8667 |
-1.3331 |
0.0000 |
| H10 |
0.0000 |
-2.1590 |
0.7170 |
|
0.7170 |
-2.1590 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4001 |
2.3344 |
2.3344 |
1.4001 |
1.0780 |
2.2180 |
3.3670 |
3.3670 |
2.2180 |
| C2 |
1.4001 |
|
1.4733 |
2.2880 |
2.2552 |
2.2162 |
1.0805 |
2.2712 |
3.3423 |
3.3023 |
| C3 |
2.3344 |
1.4733 |
|
1.3588 |
2.2880 |
3.3803 |
2.2728 |
1.0790 |
2.1879 |
3.3216 |
| C4 |
2.3344 |
2.2880 |
1.3588 |
|
1.4733 |
3.3803 |
3.3216 |
2.1879 |
1.0790 |
2.2728 |
| C5 |
1.4001 |
2.2552 |
2.2880 |
1.4733 |
| 2.2162 |
3.3023 |
3.3423 |
2.2712 |
1.0805 |
| H6 |
1.0780 |
2.2162 |
3.3803 |
3.3803 |
2.2162 |
| 2.6790 |
4.3777 |
4.3777 |
2.6790 |
| H7 |
2.2180 |
1.0805 |
2.2728 |
3.3216 |
3.3023 |
2.6790 |
| 2.7125 |
4.3440 |
4.3181 |
| H8 |
3.3670 |
2.2712 |
1.0790 |
2.1879 |
3.3423 |
4.3777 |
2.7125 |
| 2.6661 |
4.3440 |
| H9 |
3.3670 |
3.3423 |
2.1879 |
1.0790 |
2.2712 |
4.3777 |
4.3440 |
2.6661 |
| 2.7125 |
| H10 |
2.2180 |
3.3023 |
3.3216 |
2.2728 |
1.0805 |
2.6790 |
4.3181 |
4.3440 |
2.7125 |
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Maximum atom distance is 4.3777Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.643 |
|
C1 |
C5 |
C4 |
108.643 |
|
C2 |
C1 |
C5 |
107.292 |
|
C2 |
C3 |
C4 |
107.711 |
|
C3 |
C4 |
C5 |
107.711 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.319 |
|
C1 |
C5 |
H10 |
126.319 |
|
C2 |
C1 |
H6 |
126.354 |
|
C2 |
C3 |
H8 |
125.003 |
|
C3 |
C2 |
H7 |
125.038 |
|
C3 |
C4 |
H9 |
127.286 |
|
C4 |
C3 |
H8 |
127.286 |
|
C4 |
C5 |
H10 |
125.038 |
|
C5 |
C1 |
H6 |
126.354 |
|
C5 |
C4 |
H9 |
125.003 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.