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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
B2PLYP/6-31G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9546 |
|
0.0000 |
0.0000 |
0.9546 |
| C2 |
0.0000 |
1.2546 |
0.0000 |
|
1.2123 |
0.3230 |
0.0000 |
| C3 |
1.0865 |
-0.6273 |
0.0000 |
|
-0.8859 |
0.8883 |
0.0000 |
| C4 |
-1.0865 |
-0.6273 |
0.0000 |
|
-0.3264 |
-1.2114 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9546 |
|
0.0000 |
0.0000 |
-0.9546 |
| H6 |
0.0000 |
0.0000 |
2.0441 |
|
0.0000 |
0.0000 |
2.0441 |
| H7 |
0.0000 |
0.0000 |
-2.0441 |
|
0.0000 |
0.0000 |
-2.0441 |
| H8 |
0.9051 |
1.8680 |
0.0000 |
|
1.5720 |
1.3555 |
0.0000 |
| H9 |
-0.9051 |
1.8680 |
0.0000 |
|
2.0381 |
-0.3936 |
0.0000 |
| H10 |
1.1652 |
-1.7178 |
0.0000 |
|
-1.9599 |
0.6836 |
0.0000 |
| H11 |
2.0703 |
-0.1502 |
0.0000 |
|
-0.6782 |
1.9618 |
0.0000 |
| H12 |
-2.0703 |
-0.1502 |
0.0000 |
|
0.3879 |
-2.0392 |
0.0000 |
| H13 |
-1.1652 |
-1.7178 |
0.0000 |
|
-1.3599 |
-1.5683 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5765 |
1.5765 |
1.5765 |
1.9092 |
1.0895 |
2.9987 |
2.2847 |
2.2847 |
2.2847 |
2.2847 |
2.2847 |
2.2847 |
| C2 |
1.5765 |
| 2.1730 |
2.1730 |
1.5765 |
2.3984 |
2.3984 |
1.0934 |
1.0934 |
3.1926 |
2.5019 |
2.5019 |
3.1926 |
| C3 |
1.5765 |
2.1730 |
| 2.1730 |
1.5765 |
2.3984 |
2.3984 |
2.5019 |
3.1926 |
1.0934 |
1.0934 |
3.1926 |
2.5019 |
| C4 |
1.5765 |
2.1730 |
2.1730 |
|
1.5765 |
2.3984 |
2.3984 |
3.1926 |
2.5019 |
2.5019 |
3.1926 |
1.0934 |
1.0934 |
| C5 |
1.9092 |
1.5765 |
1.5765 |
1.5765 |
| 2.9987 |
1.0895 |
2.2847 |
2.2847 |
2.2847 |
2.2847 |
2.2847 |
2.2847 |
| H6 |
1.0895 |
2.3984 |
2.3984 |
2.3984 |
2.9987 |
| 4.0882 |
2.9132 |
2.9132 |
2.9132 |
2.9132 |
2.9132 |
2.9132 |
| H7 |
2.9987 |
2.3984 |
2.3984 |
2.3984 |
1.0895 |
4.0882 |
| 2.9132 |
2.9132 |
2.9132 |
2.9132 |
2.9132 |
2.9132 |
| H8 |
2.2847 |
1.0934 |
2.5019 |
3.1926 |
2.2847 |
2.9132 |
2.9132 |
| 1.8101 |
3.5953 |
2.3304 |
3.5953 |
4.1406 |
| H9 |
2.2847 |
1.0934 |
3.1926 |
2.5019 |
2.2847 |
2.9132 |
2.9132 |
1.8101 |
| 4.1406 |
3.5953 |
2.3304 |
3.5953 |
| H10 |
2.2847 |
3.1926 |
1.0934 |
2.5019 |
2.2847 |
2.9132 |
2.9132 |
3.5953 |
4.1406 |
| 1.8101 |
3.5953 |
2.3304 |
| H11 |
2.2847 |
2.5019 |
1.0934 |
3.1926 |
2.2847 |
2.9132 |
2.9132 |
2.3304 |
3.5953 |
1.8101 |
| 4.1406 |
3.5953 |
| H12 |
2.2847 |
2.5019 |
3.1926 |
1.0934 |
2.2847 |
2.9132 |
2.9132 |
3.5953 |
2.3304 |
3.5953 |
4.1406 |
| 1.8101 |
| H13 |
2.2847 |
3.1926 |
2.5019 |
1.0934 |
2.2847 |
2.9132 |
2.9132 |
4.1406 |
3.5953 |
2.3304 |
3.5953 |
1.8101 |
|
Maximum atom distance is 4.1406Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.535 |
|
C1 |
C3 |
C5 |
74.535 |
|
C1 |
C4 |
C5 |
74.535 |
|
C2 |
C1 |
C3 |
87.133 |
|
C2 |
C1 |
C4 |
87.133 |
|
C2 |
C5 |
C3 |
87.133 |
|
C2 |
C5 |
C4 |
87.133 |
|
C3 |
C1 |
C4 |
87.133 |
|
C3 |
C5 |
C4 |
87.133 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.519 |
|
C1 |
C2 |
H9 |
116.519 |
|
C1 |
C3 |
H10 |
116.519 |
|
C1 |
C3 |
H11 |
116.519 |
|
C1 |
C4 |
H12 |
116.519 |
|
C1 |
C4 |
H13 |
116.519 |
|
C2 |
C1 |
H6 |
127.268 |
|
C2 |
C5 |
H7 |
127.268 |
|
C3 |
C1 |
H6 |
127.268 |
|
C3 |
C5 |
H7 |
127.268 |
|
C4 |
C1 |
H6 |
127.268 |
|
C4 |
C5 |
H7 |
127.268 |
|
C5 |
C2 |
H8 |
116.519 |
|
C5 |
C2 |
H9 |
116.519 |
|
C5 |
C3 |
H10 |
116.519 |
|
C5 |
C3 |
H11 |
116.519 |
|
C5 |
C4 |
H12 |
116.519 |
|
C5 |
C4 |
H13 |
116.519 |
|
H8 |
C2 |
H9 |
111.742 |
|
H10 |
C3 |
H11 |
111.742 |
|
H12 |
C4 |
H13 |
111.742 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.