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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
M06-2X/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 |
0.9319 |
|
0.0000 |
0.0000 |
0.9319 |
| C2 |
0.0000 |
1.2343 |
0.0000 |
|
0.9466 |
-0.7921 |
0.0000 |
| C3 |
1.0689 |
-0.6171 |
0.0000 |
|
0.2127 |
1.2158 |
0.0000 |
| C4 |
-1.0689 |
-0.6171 |
0.0000 |
|
-1.1593 |
-0.4237 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9319 |
|
0.0000 |
0.0000 |
-0.9319 |
| H6 |
0.0000 |
0.0000 |
2.0233 |
|
0.0000 |
0.0000 |
2.0233 |
| H7 |
0.0000 |
0.0000 |
-2.0233 |
|
0.0000 |
0.0000 |
-2.0233 |
| H8 |
0.9058 |
1.8469 |
0.0000 |
|
1.9976 |
-0.4906 |
0.0000 |
| H9 |
-0.9058 |
1.8469 |
0.0000 |
|
0.8351 |
-1.8799 |
0.0000 |
| H10 |
1.1466 |
-1.7078 |
0.0000 |
|
-0.5739 |
1.9753 |
0.0000 |
| H11 |
2.0523 |
-0.1390 |
0.0000 |
|
1.2105 |
1.6632 |
0.0000 |
| H12 |
-2.0523 |
-0.1390 |
0.0000 |
|
-1.4237 |
-1.4847 |
0.0000 |
| H13 |
-1.1466 |
-1.7078 |
0.0000 |
|
-2.0456 |
0.2167 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5466 |
1.5466 |
1.5466 |
1.8638 |
1.0914 |
2.9552 |
2.2583 |
2.2583 |
2.2583 |
2.2583 |
2.2583 |
2.2583 |
| C2 |
1.5466 |
| 2.1378 |
2.1378 |
1.5466 |
2.3701 |
2.3701 |
1.0935 |
1.0935 |
3.1576 |
2.4694 |
2.4694 |
3.1576 |
| C3 |
1.5466 |
2.1378 |
| 2.1378 |
1.5466 |
2.3701 |
2.3701 |
2.4694 |
3.1576 |
1.0935 |
1.0935 |
3.1576 |
2.4694 |
| C4 |
1.5466 |
2.1378 |
2.1378 |
|
1.5466 |
2.3701 |
2.3701 |
3.1576 |
2.4694 |
2.4694 |
3.1576 |
1.0935 |
1.0935 |
| C5 |
1.8638 |
1.5466 |
1.5466 |
1.5466 |
| 2.9552 |
1.0914 |
2.2583 |
2.2583 |
2.2583 |
2.2583 |
2.2583 |
2.2583 |
| H6 |
1.0914 |
2.3701 |
2.3701 |
2.3701 |
2.9552 |
| 4.0466 |
2.8853 |
2.8853 |
2.8853 |
2.8853 |
2.8853 |
2.8853 |
| H7 |
2.9552 |
2.3701 |
2.3701 |
2.3701 |
1.0914 |
4.0466 |
| 2.8853 |
2.8853 |
2.8853 |
2.8853 |
2.8853 |
2.8853 |
| H8 |
2.2583 |
1.0935 |
2.4694 |
3.1576 |
2.2583 |
2.8853 |
2.8853 |
| 1.8115 |
3.5629 |
2.2931 |
3.5629 |
4.1046 |
| H9 |
2.2583 |
1.0935 |
3.1576 |
2.4694 |
2.2583 |
2.8853 |
2.8853 |
1.8115 |
| 4.1046 |
3.5629 |
2.2931 |
3.5629 |
| H10 |
2.2583 |
3.1576 |
1.0935 |
2.4694 |
2.2583 |
2.8853 |
2.8853 |
3.5629 |
4.1046 |
| 1.8115 |
3.5629 |
2.2931 |
| H11 |
2.2583 |
2.4694 |
1.0935 |
3.1576 |
2.2583 |
2.8853 |
2.8853 |
2.2931 |
3.5629 |
1.8115 |
| 4.1046 |
3.5629 |
| H12 |
2.2583 |
2.4694 |
3.1576 |
1.0935 |
2.2583 |
2.8853 |
2.8853 |
3.5629 |
2.2931 |
3.5629 |
4.1046 |
| 1.8115 |
| H13 |
2.2583 |
3.1576 |
2.4694 |
1.0935 |
2.2583 |
2.8853 |
2.8853 |
4.1046 |
3.5629 |
2.2931 |
3.5629 |
1.8115 |
|
Maximum atom distance is 4.1046Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.106 |
|
C1 |
C3 |
C5 |
74.106 |
|
C1 |
C4 |
C5 |
74.106 |
|
C2 |
C1 |
C3 |
87.444 |
|
C2 |
C1 |
C4 |
87.444 |
|
C2 |
C5 |
C3 |
87.444 |
|
C2 |
C5 |
C4 |
87.444 |
|
C3 |
C1 |
C4 |
87.444 |
|
C3 |
C5 |
C4 |
87.444 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.559 |
|
C1 |
C2 |
H9 |
116.559 |
|
C1 |
C3 |
H10 |
116.559 |
|
C1 |
C3 |
H11 |
116.559 |
|
C1 |
C4 |
H12 |
116.559 |
|
C1 |
C4 |
H13 |
116.559 |
|
C2 |
C1 |
H6 |
127.053 |
|
C2 |
C5 |
H7 |
127.053 |
|
C3 |
C1 |
H6 |
127.053 |
|
C3 |
C5 |
H7 |
127.053 |
|
C4 |
C1 |
H6 |
127.053 |
|
C4 |
C5 |
H7 |
127.053 |
|
C5 |
C2 |
H8 |
116.559 |
|
C5 |
C2 |
H9 |
116.559 |
|
C5 |
C3 |
H10 |
116.559 |
|
C5 |
C3 |
H11 |
116.559 |
|
C5 |
C4 |
H12 |
116.559 |
|
C5 |
C4 |
H13 |
116.559 |
|
H8 |
C2 |
H9 |
111.854 |
|
H10 |
C3 |
H11 |
111.854 |
|
H12 |
C4 |
H13 |
111.854 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.