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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
B97D3/6-31+G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9405 |
|
0.0000 |
0.0000 |
0.9405 |
| C2 |
0.0000 |
1.2442 |
0.0000 |
|
1.2442 |
0.0000 |
0.0000 |
| C3 |
1.0775 |
-0.6221 |
0.0000 |
|
-0.6221 |
1.0775 |
0.0000 |
| C4 |
-1.0775 |
-0.6221 |
0.0000 |
|
-0.6221 |
-1.0775 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9405 |
|
0.0000 |
0.0000 |
-0.9405 |
| H6 |
0.0000 |
0.0000 |
2.0381 |
|
0.0000 |
0.0000 |
2.0381 |
| H7 |
0.0000 |
0.0000 |
-2.0381 |
|
0.0000 |
0.0000 |
-2.0381 |
| H8 |
0.9089 |
1.8624 |
0.0000 |
|
1.8624 |
0.9089 |
0.0000 |
| H9 |
-0.9089 |
1.8624 |
0.0000 |
|
1.8624 |
-0.9089 |
0.0000 |
| H10 |
1.1584 |
-1.7184 |
0.0000 |
|
-1.7184 |
1.1584 |
0.0000 |
| H11 |
2.0673 |
-0.1440 |
0.0000 |
|
-0.1440 |
2.0673 |
0.0000 |
| H12 |
-2.0673 |
-0.1440 |
0.0000 |
|
-0.1440 |
-2.0673 |
0.0000 |
| H13 |
-1.1584 |
-1.7184 |
0.0000 |
|
-1.7184 |
-1.1584 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5597 |
1.5597 |
1.5597 |
1.8811 |
1.0976 |
2.9787 |
2.2758 |
2.2758 |
2.2758 |
2.2758 |
2.2758 |
2.2758 |
| C2 |
1.5597 |
| 2.1550 |
2.1550 |
1.5597 |
2.3879 |
2.3879 |
1.0992 |
1.0992 |
3.1810 |
2.4902 |
2.4902 |
3.1810 |
| C3 |
1.5597 |
2.1550 |
| 2.1550 |
1.5597 |
2.3879 |
2.3879 |
2.4902 |
3.1810 |
1.0992 |
1.0992 |
3.1810 |
2.4902 |
| C4 |
1.5597 |
2.1550 |
2.1550 |
|
1.5597 |
2.3879 |
2.3879 |
3.1810 |
2.4902 |
2.4902 |
3.1810 |
1.0992 |
1.0992 |
| C5 |
1.8811 |
1.5597 |
1.5597 |
1.5597 |
| 2.9787 |
1.0976 |
2.2758 |
2.2758 |
2.2758 |
2.2758 |
2.2758 |
2.2758 |
| H6 |
1.0976 |
2.3879 |
2.3879 |
2.3879 |
2.9787 |
| 4.0763 |
2.9067 |
2.9067 |
2.9067 |
2.9067 |
2.9067 |
2.9067 |
| H7 |
2.9787 |
2.3879 |
2.3879 |
2.3879 |
1.0976 |
4.0763 |
| 2.9067 |
2.9067 |
2.9067 |
2.9067 |
2.9067 |
2.9067 |
| H8 |
2.2758 |
1.0992 |
2.4902 |
3.1810 |
2.2758 |
2.9067 |
2.9067 |
| 1.8179 |
3.5894 |
2.3168 |
3.5894 |
4.1347 |
| H9 |
2.2758 |
1.0992 |
3.1810 |
2.4902 |
2.2758 |
2.9067 |
2.9067 |
1.8179 |
| 4.1347 |
3.5894 |
2.3168 |
3.5894 |
| H10 |
2.2758 |
3.1810 |
1.0992 |
2.4902 |
2.2758 |
2.9067 |
2.9067 |
3.5894 |
4.1347 |
| 1.8179 |
3.5894 |
2.3168 |
| H11 |
2.2758 |
2.4902 |
1.0992 |
3.1810 |
2.2758 |
2.9067 |
2.9067 |
2.3168 |
3.5894 |
1.8179 |
| 4.1347 |
3.5894 |
| H12 |
2.2758 |
2.4902 |
3.1810 |
1.0992 |
2.2758 |
2.9067 |
2.9067 |
3.5894 |
2.3168 |
3.5894 |
4.1347 |
| 1.8179 |
| H13 |
2.2758 |
3.1810 |
2.4902 |
1.0992 |
2.2758 |
2.9067 |
2.9067 |
4.1347 |
3.5894 |
2.3168 |
3.5894 |
1.8179 |
|
Maximum atom distance is 4.1347Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.174 |
|
C1 |
C3 |
C5 |
74.174 |
|
C1 |
C4 |
C5 |
74.174 |
|
C2 |
C1 |
C3 |
87.394 |
|
C2 |
C1 |
C4 |
87.394 |
|
C2 |
C5 |
C3 |
87.394 |
|
C2 |
C5 |
C4 |
87.394 |
|
C3 |
C1 |
C4 |
87.394 |
|
C3 |
C5 |
C4 |
87.394 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.655 |
|
C1 |
C2 |
H9 |
116.655 |
|
C1 |
C3 |
H10 |
116.655 |
|
C1 |
C3 |
H11 |
116.655 |
|
C1 |
C4 |
H12 |
116.655 |
|
C1 |
C4 |
H13 |
116.655 |
|
C2 |
C1 |
H6 |
127.087 |
|
C2 |
C5 |
H7 |
127.087 |
|
C3 |
C1 |
H6 |
127.087 |
|
C3 |
C5 |
H7 |
127.087 |
|
C4 |
C1 |
H6 |
127.087 |
|
C4 |
C5 |
H7 |
127.087 |
|
C5 |
C2 |
H8 |
116.655 |
|
C5 |
C2 |
H9 |
116.655 |
|
C5 |
C3 |
H10 |
116.655 |
|
C5 |
C3 |
H11 |
116.655 |
|
C5 |
C4 |
H12 |
116.655 |
|
C5 |
C4 |
H13 |
116.655 |
|
H8 |
C2 |
H9 |
111.561 |
|
H10 |
C3 |
H11 |
111.561 |
|
H12 |
C4 |
H13 |
111.561 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.