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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
MP2/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2430 |
|
1.2430 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1467 |
0.4045 |
|
0.4045 |
1.1467 |
0.0000 |
| C3 |
0.0000 |
0.6997 |
-1.0269 |
|
-1.0269 |
0.6997 |
0.0000 |
| C4 |
0.0000 |
-0.6997 |
-1.0269 |
|
-1.0269 |
-0.6997 |
0.0000 |
| C5 |
0.0000 |
-1.1467 |
0.4045 |
|
0.4045 |
-1.1467 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3302 |
|
2.3302 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1865 |
0.7343 |
|
0.7343 |
2.1865 |
0.0000 |
| H8 |
0.0000 |
1.3594 |
-1.8941 |
|
-1.8941 |
1.3594 |
0.0000 |
| H9 |
0.0000 |
-1.3594 |
-1.8941 |
|
-1.8941 |
-1.3594 |
0.0000 |
| H10 |
0.0000 |
-2.1865 |
0.7343 |
|
0.7343 |
-2.1865 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4206 |
2.3753 |
2.3753 |
1.4206 |
1.0872 |
2.2449 |
3.4190 |
3.4190 |
2.2449 |
| C2 |
1.4206 |
|
1.4996 |
2.3363 |
2.2935 |
2.2413 |
1.0908 |
2.3084 |
3.4006 |
3.3495 |
| C3 |
2.3753 |
1.4996 |
|
1.3994 |
2.3363 |
3.4292 |
2.3048 |
1.0896 |
2.2342 |
3.3811 |
| C4 |
2.3753 |
2.3363 |
1.3994 |
|
1.4996 |
3.4292 |
3.3811 |
2.2342 |
1.0896 |
2.3048 |
| C5 |
1.4206 |
2.2935 |
2.3363 |
1.4996 |
| 2.2413 |
3.3495 |
3.4006 |
2.3084 |
1.0908 |
| H6 |
1.0872 |
2.2413 |
3.4292 |
3.4292 |
2.2413 |
| 2.7070 |
4.4377 |
4.4377 |
2.7070 |
| H7 |
2.2449 |
1.0908 |
2.3048 |
3.3811 |
3.3495 |
2.7070 |
| 2.7555 |
4.4138 |
4.3730 |
| H8 |
3.4190 |
2.3084 |
1.0896 |
2.2342 |
3.4006 |
4.4377 |
2.7555 |
| 2.7187 |
4.4138 |
| H9 |
3.4190 |
3.4006 |
2.2342 |
1.0896 |
2.3084 |
4.4377 |
4.4138 |
2.7187 |
| 2.7555 |
| H10 |
2.2449 |
3.3495 |
3.3811 |
2.3048 |
1.0908 |
2.7070 |
4.3730 |
4.4138 |
2.7555 |
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Maximum atom distance is 4.4377Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.833 |
|
C1 |
C5 |
C4 |
108.833 |
|
C2 |
C1 |
C5 |
107.647 |
|
C2 |
C3 |
C4 |
107.343 |
|
C3 |
C4 |
C5 |
107.343 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.226 |
|
C1 |
C5 |
H10 |
126.226 |
|
C2 |
C1 |
H6 |
126.177 |
|
C2 |
C3 |
H8 |
125.398 |
|
C3 |
C2 |
H7 |
124.941 |
|
C3 |
C4 |
H9 |
127.259 |
|
C4 |
C3 |
H8 |
127.259 |
|
C4 |
C5 |
H10 |
124.941 |
|
C5 |
C1 |
H6 |
126.177 |
|
C5 |
C4 |
H9 |
125.398 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.