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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/aug-cc-pVQZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9378 |
|
0.0000 |
0.0000 |
0.9378 |
| C2 |
0.0000 |
1.2393 |
0.0000 |
|
1.1962 |
0.3237 |
0.0000 |
| C3 |
1.0732 |
-0.6196 |
0.0000 |
|
-0.8784 |
0.8741 |
0.0000 |
| C4 |
-1.0732 |
-0.6196 |
0.0000 |
|
-0.3178 |
-1.1978 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9378 |
|
0.0000 |
0.0000 |
-0.9378 |
| H6 |
0.0000 |
0.0000 |
2.0258 |
|
0.0000 |
0.0000 |
2.0258 |
| H7 |
0.0000 |
0.0000 |
-2.0258 |
|
0.0000 |
0.0000 |
-2.0258 |
| H8 |
0.9011 |
1.8519 |
0.0000 |
|
1.5523 |
1.3535 |
0.0000 |
| H9 |
-0.9011 |
1.8519 |
0.0000 |
|
2.0230 |
-0.3861 |
0.0000 |
| H10 |
1.1533 |
-1.7063 |
0.0000 |
|
-1.9483 |
0.6676 |
0.0000 |
| H11 |
2.0543 |
-0.1456 |
0.0000 |
|
-0.6771 |
1.9450 |
0.0000 |
| H12 |
-2.0543 |
-0.1456 |
0.0000 |
|
0.3960 |
-2.0211 |
0.0000 |
| H13 |
-1.1533 |
-1.7063 |
0.0000 |
|
-1.3459 |
-1.5589 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5541 |
1.5541 |
1.5541 |
1.8755 |
1.0880 |
2.9636 |
2.2629 |
2.2629 |
2.2629 |
2.2629 |
2.2629 |
2.2629 |
| C2 |
1.5541 |
| 2.1464 |
2.1464 |
1.5541 |
2.3748 |
2.3748 |
1.0896 |
1.0896 |
3.1633 |
2.4775 |
2.4775 |
3.1633 |
| C3 |
1.5541 |
2.1464 |
| 2.1464 |
1.5541 |
2.3748 |
2.3748 |
2.4775 |
3.1633 |
1.0896 |
1.0896 |
3.1633 |
2.4775 |
| C4 |
1.5541 |
2.1464 |
2.1464 |
|
1.5541 |
2.3748 |
2.3748 |
3.1633 |
2.4775 |
2.4775 |
3.1633 |
1.0896 |
1.0896 |
| C5 |
1.8755 |
1.5541 |
1.5541 |
1.5541 |
| 2.9636 |
1.0880 |
2.2629 |
2.2629 |
2.2629 |
2.2629 |
2.2629 |
2.2629 |
| H6 |
1.0880 |
2.3748 |
2.3748 |
2.3748 |
2.9636 |
| 4.0516 |
2.8888 |
2.8888 |
2.8888 |
2.8888 |
2.8888 |
2.8888 |
| H7 |
2.9636 |
2.3748 |
2.3748 |
2.3748 |
1.0880 |
4.0516 |
| 2.8888 |
2.8888 |
2.8888 |
2.8888 |
2.8888 |
2.8888 |
| H8 |
2.2629 |
1.0896 |
2.4775 |
3.1633 |
2.2629 |
2.8888 |
2.8888 |
| 1.8021 |
3.5671 |
2.3065 |
3.5671 |
4.1087 |
| H9 |
2.2629 |
1.0896 |
3.1633 |
2.4775 |
2.2629 |
2.8888 |
2.8888 |
1.8021 |
| 4.1087 |
3.5671 |
2.3065 |
3.5671 |
| H10 |
2.2629 |
3.1633 |
1.0896 |
2.4775 |
2.2629 |
2.8888 |
2.8888 |
3.5671 |
4.1087 |
| 1.8021 |
3.5671 |
2.3065 |
| H11 |
2.2629 |
2.4775 |
1.0896 |
3.1633 |
2.2629 |
2.8888 |
2.8888 |
2.3065 |
3.5671 |
1.8021 |
| 4.1087 |
3.5671 |
| H12 |
2.2629 |
2.4775 |
3.1633 |
1.0896 |
2.2629 |
2.8888 |
2.8888 |
3.5671 |
2.3065 |
3.5671 |
4.1087 |
| 1.8021 |
| H13 |
2.2629 |
3.1633 |
2.4775 |
1.0896 |
2.2629 |
2.8888 |
2.8888 |
4.1087 |
3.5671 |
2.3065 |
3.5671 |
1.8021 |
|
Maximum atom distance is 4.1087Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.231 |
|
C1 |
C3 |
C5 |
74.231 |
|
C1 |
C4 |
C5 |
74.231 |
|
C2 |
C1 |
C3 |
87.353 |
|
C2 |
C1 |
C4 |
87.353 |
|
C2 |
C5 |
C3 |
87.353 |
|
C2 |
C5 |
C4 |
87.353 |
|
C3 |
C1 |
C4 |
87.353 |
|
C3 |
C5 |
C4 |
87.353 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.639 |
|
C1 |
C2 |
H9 |
116.639 |
|
C1 |
C3 |
H10 |
116.639 |
|
C1 |
C3 |
H11 |
116.639 |
|
C1 |
C4 |
H12 |
116.639 |
|
C1 |
C4 |
H13 |
116.639 |
|
C2 |
C1 |
H6 |
127.115 |
|
C2 |
C5 |
H7 |
127.115 |
|
C3 |
C1 |
H6 |
127.115 |
|
C3 |
C5 |
H7 |
127.115 |
|
C4 |
C1 |
H6 |
127.115 |
|
C4 |
C5 |
H7 |
127.115 |
|
C5 |
C2 |
H8 |
116.639 |
|
C5 |
C2 |
H9 |
116.639 |
|
C5 |
C3 |
H10 |
116.639 |
|
C5 |
C3 |
H11 |
116.639 |
|
C5 |
C4 |
H12 |
116.639 |
|
C5 |
C4 |
H13 |
116.639 |
|
H8 |
C2 |
H9 |
111.575 |
|
H10 |
C3 |
H11 |
111.575 |
|
H12 |
C4 |
H13 |
111.575 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.