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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[1.1.1]pentane)
1A1' D3H
1910171554
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-UHFFFAOYSA-N
MP2/LANL2DZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9734 |
|
0.0000 |
0.0000 |
0.9734 |
| C2 |
0.0000 |
1.2746 |
0.0000 |
|
1.2324 |
0.3253 |
0.0000 |
| C3 |
1.1039 |
-0.6373 |
0.0000 |
|
-0.8979 |
0.9046 |
0.0000 |
| C4 |
-1.1039 |
-0.6373 |
0.0000 |
|
-0.3345 |
-1.2300 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9734 |
|
0.0000 |
0.0000 |
-0.9734 |
| H6 |
0.0000 |
0.0000 |
2.0724 |
|
0.0000 |
0.0000 |
2.0724 |
| H7 |
0.0000 |
0.0000 |
-2.0724 |
|
0.0000 |
0.0000 |
-2.0724 |
| H8 |
0.9159 |
1.8907 |
0.0000 |
|
1.5943 |
1.3682 |
0.0000 |
| H9 |
-0.9159 |
1.8907 |
0.0000 |
|
2.0619 |
-0.4030 |
0.0000 |
| H10 |
1.1795 |
-1.7386 |
0.0000 |
|
-1.9821 |
0.6967 |
0.0000 |
| H11 |
2.0954 |
-0.1521 |
0.0000 |
|
-0.6819 |
1.9872 |
0.0000 |
| H12 |
-2.0954 |
-0.1521 |
0.0000 |
|
0.3877 |
-2.0648 |
0.0000 |
| H13 |
-1.1795 |
-1.7386 |
0.0000 |
|
-1.3800 |
-1.5841 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 1.6038 |
1.6038 |
1.6038 |
1.9469 |
1.0990 |
3.0459 |
2.3155 |
2.3155 |
2.3155 |
2.3155 |
2.3155 |
2.3155 |
| C2 |
1.6038 |
| 2.2077 |
2.2077 |
1.6038 |
2.4330 |
2.4330 |
1.1039 |
1.1039 |
3.2358 |
2.5350 |
2.5350 |
3.2358 |
| C3 |
1.6038 |
2.2077 |
| 2.2077 |
1.6038 |
2.4330 |
2.4330 |
2.5350 |
3.2358 |
1.1039 |
1.1039 |
3.2358 |
2.5350 |
| C4 |
1.6038 |
2.2077 |
2.2077 |
| 1.6038 |
2.4330 |
2.4330 |
3.2358 |
2.5350 |
2.5350 |
3.2358 |
1.1039 |
1.1039 |
| C5 |
1.9469 |
1.6038 |
1.6038 |
1.6038 |
| 3.0459 |
1.0990 |
2.3155 |
2.3155 |
2.3155 |
2.3155 |
2.3155 |
2.3155 |
| H6 |
1.0990 |
2.4330 |
2.4330 |
2.4330 |
3.0459 |
| 4.1449 |
2.9511 |
2.9511 |
2.9511 |
2.9511 |
2.9511 |
2.9511 |
| H7 |
3.0459 |
2.4330 |
2.4330 |
2.4330 |
1.0990 |
4.1449 |
| 2.9511 |
2.9511 |
2.9511 |
2.9511 |
2.9511 |
2.9511 |
| H8 |
2.3155 |
1.1039 |
2.5350 |
3.2358 |
2.3155 |
2.9511 |
2.9511 |
| 1.8319 |
3.6389 |
2.3589 |
3.6389 |
4.1908 |
| H9 |
2.3155 |
1.1039 |
3.2358 |
2.5350 |
2.3155 |
2.9511 |
2.9511 |
1.8319 |
| 4.1908 |
3.6389 |
2.3589 |
3.6389 |
| H10 |
2.3155 |
3.2358 |
1.1039 |
2.5350 |
2.3155 |
2.9511 |
2.9511 |
3.6389 |
4.1908 |
| 1.8319 |
3.6389 |
2.3589 |
| H11 |
2.3155 |
2.5350 |
1.1039 |
3.2358 |
2.3155 |
2.9511 |
2.9511 |
2.3589 |
3.6389 |
1.8319 |
| 4.1908 |
3.6389 |
| H12 |
2.3155 |
2.5350 |
3.2358 |
1.1039 |
2.3155 |
2.9511 |
2.9511 |
3.6389 |
2.3589 |
3.6389 |
4.1908 |
| 1.8319 |
| H13 |
2.3155 |
3.2358 |
2.5350 |
1.1039 |
2.3155 |
2.9511 |
2.9511 |
4.1908 |
3.6389 |
2.3589 |
3.6389 |
1.8319 |
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Maximum atom distance is 4.1908Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.739 |
|
C1 |
C3 |
C5 |
74.739 |
|
C1 |
C4 |
C5 |
74.739 |
|
C2 |
C1 |
C3 |
86.986 |
|
C2 |
C1 |
C4 |
86.986 |
|
C2 |
C5 |
C3 |
86.986 |
|
C2 |
C5 |
C4 |
86.986 |
|
C3 |
C1 |
C4 |
86.986 |
|
C3 |
C5 |
C4 |
86.986 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.332 |
|
C1 |
C2 |
H9 |
116.332 |
|
C1 |
C3 |
H10 |
116.332 |
|
C1 |
C3 |
H11 |
116.332 |
|
C1 |
C4 |
H12 |
116.332 |
|
C1 |
C4 |
H13 |
116.332 |
|
C2 |
C1 |
H6 |
127.370 |
|
C2 |
C5 |
H7 |
127.370 |
|
C3 |
C1 |
H6 |
127.370 |
|
C3 |
C5 |
H7 |
127.370 |
|
C4 |
C1 |
H6 |
127.370 |
|
C4 |
C5 |
H7 |
127.370 |
|
C5 |
C2 |
H8 |
116.332 |
|
C5 |
C2 |
H9 |
116.332 |
|
C5 |
C3 |
H10 |
116.332 |
|
C5 |
C3 |
H11 |
116.332 |
|
C5 |
C4 |
H12 |
116.332 |
|
C5 |
C4 |
H13 |
116.332 |
|
H8 |
C2 |
H9 |
112.145 |
|
H10 |
C3 |
H11 |
112.145 |
|
H12 |
C4 |
H13 |
112.145 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.