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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
mPW1PW91/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2245 |
|
1.2245 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1234 |
0.3923 |
|
0.3923 |
1.1234 |
0.0000 |
| C3 |
0.0000 |
0.6795 |
-1.0048 |
|
-1.0048 |
0.6795 |
0.0000 |
| C4 |
0.0000 |
-0.6795 |
-1.0048 |
|
-1.0048 |
-0.6795 |
0.0000 |
| C5 |
0.0000 |
-1.1234 |
0.3923 |
|
0.3923 |
-1.1234 |
0.0000 |
| H6 |
0.0000 |
0.0000 |
2.3107 |
|
2.3107 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
2.1635 |
0.7168 |
|
0.7168 |
2.1635 |
0.0000 |
| H8 |
0.0000 |
1.3374 |
-1.8706 |
|
-1.8706 |
1.3374 |
0.0000 |
| H9 |
0.0000 |
-1.3374 |
-1.8706 |
|
-1.8706 |
-1.3374 |
0.0000 |
| H10 |
0.0000 |
-2.1635 |
0.7168 |
|
0.7168 |
-2.1635 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3981 |
2.3305 |
2.3305 |
1.3981 |
1.0862 |
2.2223 |
3.3717 |
3.3717 |
2.2223 |
| C2 |
1.3981 |
|
1.4659 |
2.2808 |
2.2469 |
2.2231 |
1.0895 |
2.2730 |
3.3431 |
3.3029 |
| C3 |
2.3305 |
1.4659 |
|
1.3589 |
2.2808 |
3.3844 |
2.2729 |
1.0874 |
2.1948 |
3.3236 |
| C4 |
2.3305 |
2.2808 |
1.3589 |
|
1.4659 |
3.3844 |
3.3236 |
2.1948 |
1.0874 |
2.2729 |
| C5 |
1.3981 |
2.2469 |
2.2808 |
1.4659 |
| 2.2231 |
3.3029 |
3.3431 |
2.2730 |
1.0895 |
| H6 |
1.0862 |
2.2231 |
3.3844 |
3.3844 |
2.2231 |
| 2.6873 |
4.3900 |
4.3900 |
2.6873 |
| H7 |
2.2223 |
1.0895 |
2.2729 |
3.3236 |
3.3029 |
2.6873 |
| 2.7160 |
4.3533 |
4.3271 |
| H8 |
3.3717 |
2.2730 |
1.0874 |
2.1948 |
3.3431 |
4.3900 |
2.7160 |
| 2.6748 |
4.3533 |
| H9 |
3.3717 |
3.3431 |
2.1948 |
1.0874 |
2.2730 |
4.3900 |
4.3533 |
2.6748 |
| 2.7160 |
| H10 |
2.2223 |
3.3029 |
3.3236 |
2.2729 |
1.0895 |
2.6873 |
4.3271 |
4.3533 |
2.7160 |
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Maximum atom distance is 4.3900Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.901 |
|
C1 |
C5 |
C4 |
108.901 |
|
C2 |
C1 |
C5 |
106.939 |
|
C2 |
C3 |
C4 |
107.629 |
|
C3 |
C4 |
C5 |
107.629 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.143 |
|
C1 |
C5 |
H10 |
126.143 |
|
C2 |
C1 |
H6 |
126.530 |
|
C2 |
C3 |
H8 |
125.139 |
|
C3 |
C2 |
H7 |
124.956 |
|
C3 |
C4 |
H9 |
127.231 |
|
C4 |
C3 |
H8 |
127.231 |
|
C4 |
C5 |
H10 |
124.956 |
|
C5 |
C1 |
H6 |
126.530 |
|
C5 |
C4 |
H9 |
125.139 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.