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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2450 |
-0.5366 |
0.7638 |
|
0.6181 |
-0.5113 |
-0.5366 |
| C2 |
-0.2450 |
-0.5366 |
-0.7638 |
|
-0.8002 |
0.0564 |
-0.5366 |
| C3 |
-0.2450 |
0.9923 |
0.7797 |
|
0.6328 |
-0.5172 |
0.9923 |
| C4 |
-0.2450 |
0.9923 |
-0.7797 |
|
-0.8149 |
0.0623 |
0.9923 |
| C5 |
0.9410 |
-1.0457 |
0.0000 |
|
0.3497 |
0.8736 |
-1.0457 |
| H6 |
-0.7992 |
-1.1750 |
1.4467 |
|
1.0461 |
-1.2796 |
-1.1750 |
| H7 |
-0.7992 |
-1.1750 |
-1.4467 |
|
-1.6401 |
-0.2042 |
-1.1750 |
| H8 |
0.6094 |
1.4669 |
1.2785 |
|
1.4134 |
0.0906 |
1.4669 |
| H9 |
0.6094 |
1.4669 |
-1.2785 |
|
-0.9604 |
1.0409 |
1.4669 |
| H10 |
-1.1658 |
1.4180 |
1.1894 |
|
0.6710 |
-1.5243 |
1.4180 |
| H11 |
-1.1658 |
1.4180 |
-1.1894 |
|
-1.5375 |
-0.6402 |
1.4180 |
| H12 |
1.8788 |
-0.4878 |
0.0000 |
|
0.6982 |
1.7442 |
-0.4878 |
| H13 |
1.0663 |
-2.1260 |
0.0000 |
|
0.3963 |
0.9899 |
-2.1260 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5277 |
1.5290 |
2.1725 |
1.4997 |
1.0867 |
2.3667 |
2.2380 |
2.9858 |
2.2022 |
2.9127 |
2.2575 |
2.1975 |
| C2 |
1.5277 |
| 2.1725 |
1.5290 |
1.4997 |
2.3667 |
1.0867 |
2.9858 |
2.2380 |
2.9127 |
2.2022 |
2.2575 |
2.1975 |
| C3 |
1.5290 |
2.1725 |
|
1.5594 |
2.4835 |
2.3343 |
3.1561 |
1.0973 |
2.2785 |
1.0941 |
2.2151 |
2.7035 |
3.4715 |
| C4 |
2.1725 |
1.5290 |
1.5594 |
| 2.4835 |
3.1561 |
2.3343 |
2.2785 |
1.0973 |
2.2151 |
1.0941 |
2.7035 |
3.4715 |
| C5 |
1.4997 |
1.4997 |
2.4835 |
2.4835 |
| 2.2667 |
2.2667 |
2.8386 |
2.8386 |
3.4530 |
3.4530 |
1.0912 |
1.0876 |
| H6 |
1.0867 |
2.3667 |
2.3343 |
3.1561 |
2.2667 |
| 2.8934 |
2.9986 |
4.0485 |
2.6314 |
3.7158 |
3.1203 |
2.5451 |
| H7 |
2.3667 |
1.0867 |
3.1561 |
2.3343 |
2.2667 |
2.8934 |
| 4.0485 |
2.9986 |
3.7158 |
2.6314 |
3.1203 |
2.5451 |
| H8 |
2.2380 |
2.9858 |
1.0973 |
2.2785 |
2.8386 |
2.9986 |
4.0485 |
| 2.5570 |
1.7781 |
3.0405 |
2.6583 |
3.8408 |
| H9 |
2.9858 |
2.2380 |
2.2785 |
1.0973 |
2.8386 |
4.0485 |
2.9986 |
2.5570 |
| 3.0405 |
1.7781 |
2.6583 |
3.8408 |
| H10 |
2.2022 |
2.9127 |
1.0941 |
2.2151 |
3.4530 |
2.6314 |
3.7158 |
1.7781 |
3.0405 |
| 2.3788 |
3.7837 |
4.3540 |
| H11 |
2.9127 |
2.2022 |
2.2151 |
1.0941 |
3.4530 |
3.7158 |
2.6314 |
3.0405 |
1.7781 |
2.3788 |
| 3.7837 |
4.3540 |
| H12 |
2.2575 |
2.2575 |
2.7035 |
2.7035 |
1.0912 |
3.1203 |
3.1203 |
2.6583 |
2.6583 |
3.7837 |
3.7837 |
| 1.8286 |
| H13 |
2.1975 |
2.1975 |
3.4715 |
3.4715 |
1.0876 |
2.5451 |
2.5451 |
3.8408 |
3.8408 |
4.3540 |
4.3540 |
1.8286 |
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Maximum atom distance is 4.3540Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
90.595 |
|
C1 |
C2 |
C5 |
59.382 |
|
C1 |
C3 |
C4 |
89.405 |
|
C1 |
C5 |
C2 |
61.237 |
|
C2 |
C1 |
C3 |
90.595 |
|
C2 |
C1 |
C5 |
59.382 |
|
C2 |
C4 |
C3 |
89.405 |
|
C3 |
C1 |
C5 |
110.166 |
|
C4 |
C2 |
C5 |
110.166 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
128.931 |
|
C1 |
C3 |
H8 |
115.925 |
|
C1 |
C3 |
H10 |
113.142 |
|
C1 |
C5 |
H12 |
120.403 |
|
C1 |
C5 |
H13 |
115.362 |
|
C2 |
C1 |
H6 |
128.931 |
|
C2 |
C4 |
H9 |
115.925 |
|
C2 |
C4 |
H11 |
113.142 |
|
C2 |
C5 |
H12 |
120.403 |
|
C2 |
C5 |
H13 |
115.362 |
|
C3 |
C1 |
H6 |
125.513 |
|
C3 |
C4 |
H9 |
117.038 |
|
C3 |
C4 |
H11 |
111.992 |
|
C4 |
C2 |
H7 |
125.513 |
|
C4 |
C3 |
H8 |
117.038 |
|
C4 |
C3 |
H10 |
111.992 |
|
C5 |
C1 |
H6 |
121.594 |
|
C5 |
C2 |
H7 |
121.594 |
|
H8 |
C3 |
H10 |
108.469 |
|
H9 |
C4 |
H11 |
108.469 |
|
H12 |
C5 |
H13 |
114.130 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.