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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
MP4/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2258 |
|
1.2258 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1257 |
0.3960 |
|
0.3960 |
1.1257 |
0.0000 |
| C3 |
0.0000 |
0.6867 |
-1.0099 |
|
-1.0099 |
0.6867 |
0.0000 |
| C4 |
0.0000 |
-0.6867 |
-1.0099 |
|
-1.0099 |
-0.6867 |
0.0000 |
| C5 |
0.0000 |
-1.1257 |
0.3960 |
|
0.3960 |
-1.1257 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3092 |
|
2.3092 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1621 |
0.7227 |
|
0.7227 |
2.1621 |
0.0000 |
| H8 |
0.0000 |
1.3459 |
-1.8712 |
|
-1.8712 |
1.3459 |
0.0000 |
| H9 |
0.0000 |
-1.3459 |
-1.8712 |
|
-1.8712 |
-1.3459 |
0.0000 |
| H10 |
0.0000 |
-2.1621 |
0.7227 |
|
0.7227 |
-2.1621 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3985 |
2.3388 |
2.3388 |
1.3985 |
1.0834 |
2.2199 |
3.3768 |
3.3768 |
2.2199 |
| C2 |
1.3985 |
|
1.4728 |
2.2937 |
2.2513 |
2.2198 |
1.0867 |
2.2779 |
3.3539 |
3.3039 |
| C3 |
2.3388 |
1.4728 |
|
1.3735 |
2.2937 |
3.3894 |
2.2756 |
1.0846 |
2.2076 |
3.3343 |
| C4 |
2.3388 |
2.2937 |
1.3735 |
|
1.4728 |
3.3894 |
3.3343 |
2.2076 |
1.0846 |
2.2756 |
| C5 |
1.3985 |
2.2513 |
2.2937 |
1.4728 |
| 2.2198 |
3.3039 |
3.3539 |
2.2779 |
1.0867 |
| H6 |
1.0834 |
2.2198 |
3.3894 |
3.3894 |
2.2198 |
| 2.6817 |
4.3917 |
4.3917 |
2.6817 |
| H7 |
2.2199 |
1.0867 |
2.2756 |
3.3343 |
3.3039 |
2.6817 |
| 2.7192 |
4.3628 |
4.3242 |
| H8 |
3.3768 |
2.2779 |
1.0846 |
2.2076 |
3.3539 |
4.3917 |
2.7192 |
| 2.6919 |
4.3628 |
| H9 |
3.3768 |
3.3539 |
2.2076 |
1.0846 |
2.2779 |
4.3917 |
4.3628 |
2.6919 |
| 2.7192 |
| H10 |
2.2199 |
3.3039 |
3.3343 |
2.2756 |
1.0867 |
2.6817 |
4.3242 |
4.3628 |
2.7192 |
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Maximum atom distance is 4.3917Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.058 |
|
C1 |
C5 |
C4 |
109.058 |
|
C2 |
C1 |
C5 |
107.206 |
|
C2 |
C3 |
C4 |
107.339 |
|
C3 |
C4 |
C5 |
107.339 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.109 |
|
C1 |
C5 |
H10 |
126.109 |
|
C2 |
C1 |
H6 |
126.397 |
|
C2 |
C3 |
H8 |
125.232 |
|
C3 |
C2 |
H7 |
124.833 |
|
C3 |
C4 |
H9 |
127.429 |
|
C4 |
C3 |
H8 |
127.429 |
|
C4 |
C5 |
H10 |
124.833 |
|
C5 |
C1 |
H6 |
126.397 |
|
C5 |
C4 |
H9 |
125.232 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.