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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
CCSD(T)/aug-cc-pVDZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9529 |
|
0.0000 |
0.0000 |
0.9529 |
| C2 |
0.0000 |
1.2500 |
0.0000 |
|
-0.0000 |
1.2500 |
0.0000 |
| C3 |
1.0825 |
-0.6250 |
0.0000 |
|
1.0825 |
-0.6250 |
0.0000 |
| C4 |
-1.0825 |
-0.6250 |
0.0000 |
|
-1.0825 |
-0.6250 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9529 |
|
0.0000 |
0.0000 |
-0.9529 |
| H6 |
0.0000 |
0.0000 |
2.0555 |
|
0.0000 |
0.0000 |
2.0555 |
| H7 |
0.0000 |
0.0000 |
-2.0555 |
|
0.0000 |
0.0000 |
-2.0555 |
| H8 |
0.9152 |
1.8691 |
0.0000 |
|
0.9152 |
1.8691 |
0.0000 |
| H9 |
-0.9152 |
1.8691 |
0.0000 |
|
-0.9152 |
1.8691 |
0.0000 |
| H10 |
1.1611 |
-1.7272 |
0.0000 |
|
1.1611 |
-1.7272 |
0.0000 |
| H11 |
2.0763 |
-0.1419 |
0.0000 |
|
2.0763 |
-0.1419 |
0.0000 |
| H12 |
-2.0763 |
-0.1419 |
0.0000 |
|
-2.0763 |
-0.1419 |
0.0000 |
| H13 |
-1.1611 |
-1.7272 |
0.0000 |
|
-1.1611 |
-1.7272 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5717 |
1.5717 |
1.5717 |
1.9057 |
1.1026 |
3.0084 |
2.2889 |
2.2889 |
2.2889 |
2.2889 |
2.2889 |
2.2889 |
| C2 |
1.5717 |
| 2.1650 |
2.1650 |
1.5717 |
2.4057 |
2.4057 |
1.1050 |
1.1050 |
3.1955 |
2.4997 |
2.4997 |
3.1955 |
| C3 |
1.5717 |
2.1650 |
| 2.1650 |
1.5717 |
2.4057 |
2.4057 |
2.4997 |
3.1955 |
1.1050 |
1.1050 |
3.1955 |
2.4997 |
| C4 |
1.5717 |
2.1650 |
2.1650 |
|
1.5717 |
2.4057 |
2.4057 |
3.1955 |
2.4997 |
2.4997 |
3.1955 |
1.1050 |
1.1050 |
| C5 |
1.9057 |
1.5717 |
1.5717 |
1.5717 |
| 3.0084 |
1.1026 |
2.2889 |
2.2889 |
2.2889 |
2.2889 |
2.2889 |
2.2889 |
| H6 |
1.1026 |
2.4057 |
2.4057 |
2.4057 |
3.0084 |
| 4.1110 |
2.9251 |
2.9251 |
2.9251 |
2.9251 |
2.9251 |
2.9251 |
| H7 |
3.0084 |
2.4057 |
2.4057 |
2.4057 |
1.1026 |
4.1110 |
| 2.9251 |
2.9251 |
2.9251 |
2.9251 |
2.9251 |
2.9251 |
| H8 |
2.2889 |
1.1050 |
2.4997 |
3.1955 |
2.2889 |
2.9251 |
2.9251 |
| 1.8305 |
3.6047 |
2.3221 |
3.6047 |
4.1526 |
| H9 |
2.2889 |
1.1050 |
3.1955 |
2.4997 |
2.2889 |
2.9251 |
2.9251 |
1.8305 |
| 4.1526 |
3.6047 |
2.3221 |
3.6047 |
| H10 |
2.2889 |
3.1955 |
1.1050 |
2.4997 |
2.2889 |
2.9251 |
2.9251 |
3.6047 |
4.1526 |
| 1.8305 |
3.6047 |
2.3221 |
| H11 |
2.2889 |
2.4997 |
1.1050 |
3.1955 |
2.2889 |
2.9251 |
2.9251 |
2.3221 |
3.6047 |
1.8305 |
| 4.1526 |
3.6047 |
| H12 |
2.2889 |
2.4997 |
3.1955 |
1.1050 |
2.2889 |
2.9251 |
2.9251 |
3.6047 |
2.3221 |
3.6047 |
4.1526 |
| 1.8305 |
| H13 |
2.2889 |
3.1955 |
2.4997 |
1.1050 |
2.2889 |
2.9251 |
2.9251 |
4.1526 |
3.6047 |
2.3221 |
3.6047 |
1.8305 |
|
Maximum atom distance is 4.1526Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.638 |
|
C1 |
C3 |
C5 |
74.638 |
|
C1 |
C4 |
C5 |
74.638 |
|
C2 |
C1 |
C3 |
87.059 |
|
C2 |
C1 |
C4 |
87.059 |
|
C2 |
C5 |
C3 |
87.059 |
|
C2 |
C5 |
C4 |
87.059 |
|
C3 |
C1 |
C4 |
87.059 |
|
C3 |
C5 |
C4 |
87.059 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.462 |
|
C1 |
C2 |
H9 |
116.462 |
|
C1 |
C3 |
H10 |
116.462 |
|
C1 |
C3 |
H11 |
116.462 |
|
C1 |
C4 |
H12 |
116.462 |
|
C1 |
C4 |
H13 |
116.462 |
|
C2 |
C1 |
H6 |
127.319 |
|
C2 |
C5 |
H7 |
127.319 |
|
C3 |
C1 |
H6 |
127.319 |
|
C3 |
C5 |
H7 |
127.319 |
|
C4 |
C1 |
H6 |
127.319 |
|
C4 |
C5 |
H7 |
127.319 |
|
C5 |
C2 |
H8 |
116.462 |
|
C5 |
C2 |
H9 |
116.462 |
|
C5 |
C3 |
H10 |
116.462 |
|
C5 |
C3 |
H11 |
116.462 |
|
C5 |
C4 |
H12 |
116.462 |
|
C5 |
C4 |
H13 |
116.462 |
|
H8 |
C2 |
H9 |
111.845 |
|
H10 |
C3 |
H11 |
111.845 |
|
H12 |
C4 |
H13 |
111.845 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.