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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
B3LYP/CEP-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 |
0.9524 |
|
0.0000 |
0.0000 |
0.9524 |
| C2 |
0.0000 |
1.2515 |
0.0000 |
|
1.2085 |
0.3252 |
0.0000 |
| C3 |
1.0838 |
-0.6257 |
0.0000 |
|
-0.8858 |
0.8840 |
0.0000 |
| C4 |
-1.0838 |
-0.6257 |
0.0000 |
|
-0.3226 |
-1.2091 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9524 |
|
0.0000 |
0.0000 |
-0.9524 |
| H6 |
0.0000 |
0.0000 |
2.0541 |
|
0.0000 |
0.0000 |
2.0541 |
| H7 |
0.0000 |
0.0000 |
-2.0541 |
|
0.0000 |
0.0000 |
-2.0541 |
| H8 |
0.9114 |
1.8738 |
0.0000 |
|
1.5727 |
1.3669 |
0.0000 |
| H9 |
-0.9114 |
1.8738 |
0.0000 |
|
2.0463 |
-0.3932 |
0.0000 |
| H10 |
1.1671 |
-1.7262 |
0.0000 |
|
-1.9701 |
0.6785 |
0.0000 |
| H11 |
2.0785 |
-0.1476 |
0.0000 |
|
-0.6826 |
1.9687 |
0.0000 |
| H12 |
-2.0785 |
-0.1476 |
0.0000 |
|
0.3975 |
-2.0454 |
0.0000 |
| H13 |
-1.1671 |
-1.7262 |
0.0000 |
|
-1.3636 |
-1.5755 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5726 |
1.5726 |
1.5726 |
1.9048 |
1.1017 |
3.0065 |
2.2910 |
2.2910 |
2.2910 |
2.2910 |
2.2910 |
2.2910 |
| C2 |
1.5726 |
| 2.1676 |
2.1676 |
1.5726 |
2.4053 |
2.4053 |
1.1036 |
1.1036 |
3.1982 |
2.5055 |
2.5055 |
3.1982 |
| C3 |
1.5726 |
2.1676 |
| 2.1676 |
1.5726 |
2.4053 |
2.4053 |
2.5055 |
3.1982 |
1.1036 |
1.1036 |
3.1982 |
2.5055 |
| C4 |
1.5726 |
2.1676 |
2.1676 |
|
1.5726 |
2.4053 |
2.4053 |
3.1982 |
2.5055 |
2.5055 |
3.1982 |
1.1036 |
1.1036 |
| C5 |
1.9048 |
1.5726 |
1.5726 |
1.5726 |
| 3.0065 |
1.1017 |
2.2910 |
2.2910 |
2.2910 |
2.2910 |
2.2910 |
2.2910 |
| H6 |
1.1017 |
2.4053 |
2.4053 |
2.4053 |
3.0065 |
| 4.1082 |
2.9259 |
2.9259 |
2.9259 |
2.9259 |
2.9259 |
2.9259 |
| H7 |
3.0065 |
2.4053 |
2.4053 |
2.4053 |
1.1017 |
4.1082 |
| 2.9259 |
2.9259 |
2.9259 |
2.9259 |
2.9259 |
2.9259 |
| H8 |
2.2910 |
1.1036 |
2.5055 |
3.1982 |
2.2910 |
2.9259 |
2.9259 |
| 1.8227 |
3.6091 |
2.3342 |
3.6091 |
4.1569 |
| H9 |
2.2910 |
1.1036 |
3.1982 |
2.5055 |
2.2910 |
2.9259 |
2.9259 |
1.8227 |
| 4.1569 |
3.6091 |
2.3342 |
3.6091 |
| H10 |
2.2910 |
3.1982 |
1.1036 |
2.5055 |
2.2910 |
2.9259 |
2.9259 |
3.6091 |
4.1569 |
| 1.8227 |
3.6091 |
2.3342 |
| H11 |
2.2910 |
2.5055 |
1.1036 |
3.1982 |
2.2910 |
2.9259 |
2.9259 |
2.3342 |
3.6091 |
1.8227 |
| 4.1569 |
3.6091 |
| H12 |
2.2910 |
2.5055 |
3.1982 |
1.1036 |
2.2910 |
2.9259 |
2.9259 |
3.6091 |
2.3342 |
3.6091 |
4.1569 |
| 1.8227 |
| H13 |
2.2910 |
3.1982 |
2.5055 |
1.1036 |
2.2910 |
2.9259 |
2.9259 |
4.1569 |
3.6091 |
2.3342 |
3.6091 |
1.8227 |
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Maximum atom distance is 4.1569Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.544 |
|
C1 |
C3 |
C5 |
74.544 |
|
C1 |
C4 |
C5 |
74.544 |
|
C2 |
C1 |
C3 |
87.127 |
|
C2 |
C1 |
C4 |
87.127 |
|
C2 |
C5 |
C3 |
87.127 |
|
C2 |
C5 |
C4 |
87.127 |
|
C3 |
C1 |
C4 |
87.127 |
|
C3 |
C5 |
C4 |
87.127 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.665 |
|
C1 |
C2 |
H9 |
116.665 |
|
C1 |
C3 |
H10 |
116.665 |
|
C1 |
C3 |
H11 |
116.665 |
|
C1 |
C4 |
H12 |
116.665 |
|
C1 |
C4 |
H13 |
116.665 |
|
C2 |
C1 |
H6 |
127.272 |
|
C2 |
C5 |
H7 |
127.272 |
|
C3 |
C1 |
H6 |
127.272 |
|
C3 |
C5 |
H7 |
127.272 |
|
C4 |
C1 |
H6 |
127.272 |
|
C4 |
C5 |
H7 |
127.272 |
|
C5 |
C2 |
H8 |
116.665 |
|
C5 |
C2 |
H9 |
116.665 |
|
C5 |
C3 |
H10 |
116.665 |
|
C5 |
C3 |
H11 |
116.665 |
|
C5 |
C4 |
H12 |
116.665 |
|
C5 |
C4 |
H13 |
116.665 |
|
H8 |
C2 |
H9 |
111.342 |
|
H10 |
C3 |
H11 |
111.342 |
|
H12 |
C4 |
H13 |
111.342 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.