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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 C5H8 (Bicyclo[2.1.0]pentane)
1A' CS
1910171554
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2 INChIKey=MHLPKAGDPWUOOT-UHFFFAOYSA-N
B1B95/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2500 |
-0.5444 |
0.7709 |
|
0.6195 |
-0.5225 |
-0.5444 |
| C2 |
-0.2500 |
-0.5444 |
-0.7709 |
|
-0.8082 |
0.0594 |
-0.5444 |
| C3 |
-0.2500 |
0.9946 |
0.7845 |
|
0.6321 |
-0.5277 |
0.9946 |
| C4 |
-0.2500 |
0.9946 |
-0.7845 |
|
-0.8209 |
0.0646 |
0.9946 |
| C5 |
0.9586 |
-1.0367 |
0.0000 |
|
0.3618 |
0.8877 |
-1.0367 |
| H6 |
-0.7997 |
-1.1912 |
1.4589 |
|
1.0491 |
-1.2912 |
-1.1912 |
| H7 |
-0.7997 |
-1.1912 |
-1.4589 |
|
-1.6528 |
-0.1899 |
-1.1912 |
| H8 |
0.6091 |
1.4685 |
1.2866 |
|
1.4213 |
0.0785 |
1.4685 |
| H9 |
0.6091 |
1.4685 |
-1.2866 |
|
-0.9615 |
1.0497 |
1.4685 |
| H10 |
-1.1781 |
1.4206 |
1.1928 |
|
0.6599 |
-1.5411 |
1.4206 |
| H11 |
-1.1781 |
1.4206 |
-1.1928 |
|
-1.5492 |
-0.6407 |
1.4206 |
| H12 |
1.8895 |
-0.4570 |
0.0000 |
|
0.7132 |
1.7498 |
-0.4570 |
| H13 |
1.0968 |
-2.1221 |
0.0000 |
|
0.4140 |
1.0157 |
-2.1221 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5418 |
1.5390 |
2.1881 |
1.5158 |
1.0926 |
2.3859 |
2.2485 |
3.0038 |
2.2137 |
2.9289 |
2.2759 |
2.2130 |
| C2 |
1.5418 |
| 2.1881 |
1.5390 |
1.5158 |
2.3859 |
1.0926 |
3.0038 |
2.2485 |
2.9289 |
2.2137 |
2.2759 |
2.2130 |
| C3 |
1.5390 |
2.1881 |
|
1.5690 |
2.4905 |
2.3526 |
3.1800 |
1.1022 |
2.2917 |
1.0997 |
2.2254 |
2.7020 |
3.4847 |
| C4 |
2.1881 |
1.5390 |
1.5690 |
| 2.4905 |
3.1800 |
2.3526 |
2.2917 |
1.1022 |
2.2254 |
1.0997 |
2.7020 |
3.4847 |
| C5 |
1.5158 |
1.5158 |
2.4905 |
2.4905 |
| 2.2900 |
2.2900 |
2.8378 |
2.8378 |
3.4679 |
3.4679 |
1.0966 |
1.0942 |
| H6 |
1.0926 |
2.3859 |
2.3526 |
3.1800 |
2.2900 |
| 2.9178 |
3.0147 |
4.0738 |
2.6524 |
3.7411 |
3.1463 |
2.5674 |
| H7 |
2.3859 |
1.0926 |
3.1800 |
2.3526 |
2.2900 |
2.9178 |
| 4.0738 |
3.0147 |
3.7411 |
2.6524 |
3.1463 |
2.5674 |
| H8 |
2.2485 |
3.0038 |
1.1022 |
2.2917 |
2.8378 |
3.0147 |
4.0738 |
| 2.5731 |
1.7903 |
3.0567 |
2.6462 |
3.8451 |
| H9 |
3.0038 |
2.2485 |
2.2917 |
1.1022 |
2.8378 |
4.0738 |
3.0147 |
2.5731 |
| 3.0567 |
1.7903 |
2.6462 |
3.8451 |
| H10 |
2.2137 |
2.9289 |
1.0997 |
2.2254 |
3.4679 |
2.6524 |
3.7411 |
1.7903 |
3.0567 |
| 2.3855 |
3.7892 |
4.3759 |
| H11 |
2.9289 |
2.2137 |
2.2254 |
1.0997 |
3.4679 |
3.7411 |
2.6524 |
3.0567 |
1.7903 |
2.3855 |
| 3.7892 |
4.3759 |
| H12 |
2.2759 |
2.2759 |
2.7020 |
2.7020 |
1.0966 |
3.1463 |
3.1463 |
2.6462 |
2.6462 |
3.7892 |
3.7892 |
| 1.8441 |
| H13 |
2.2130 |
2.2130 |
3.4847 |
3.4847 |
1.0942 |
2.5674 |
2.5674 |
3.8451 |
3.8451 |
4.3759 |
4.3759 |
1.8441 |
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Maximum atom distance is 4.3759Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.507 |
|
C1 |
C2 |
C5 |
59.431 |
|
C1 |
C3 |
C4 |
89.493 |
|
C1 |
C5 |
C2 |
61.138 |
|
C2 |
C1 |
C3 |
90.507 |
|
C2 |
C1 |
C5 |
59.431 |
|
C2 |
C4 |
C3 |
89.493 |
|
C3 |
C1 |
C5 |
109.225 |
|
C4 |
C2 |
C5 |
109.225 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
129.026 |
|
C1 |
C3 |
H8 |
115.717 |
|
C1 |
C3 |
H10 |
112.994 |
|
C1 |
C5 |
H12 |
120.346 |
|
C1 |
C5 |
H13 |
115.017 |
|
C2 |
C1 |
H6 |
129.026 |
|
C2 |
C4 |
H9 |
115.717 |
|
C2 |
C4 |
H11 |
112.994 |
|
C2 |
C5 |
H12 |
120.346 |
|
C2 |
C5 |
H13 |
115.017 |
|
C3 |
C1 |
H6 |
125.901 |
|
C3 |
C4 |
H9 |
117.098 |
|
C3 |
C4 |
H11 |
111.792 |
|
C4 |
C2 |
H7 |
125.901 |
|
C4 |
C3 |
H8 |
117.098 |
|
C4 |
C3 |
H10 |
111.792 |
|
C5 |
C1 |
H6 |
121.945 |
|
C5 |
C2 |
H7 |
121.945 |
|
H8 |
C3 |
H10 |
108.796 |
|
H9 |
C4 |
H11 |
108.796 |
|
H12 |
C5 |
H13 |
114.656 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.