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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-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 |
0.9427 |
|
0.0000 |
0.0000 |
0.9427 |
| C2 |
0.0000 |
1.2437 |
0.0000 |
|
-0.0323 |
1.2433 |
0.0000 |
| C3 |
1.0771 |
-0.6218 |
0.0000 |
|
1.0929 |
-0.5936 |
0.0000 |
| C4 |
-1.0771 |
-0.6218 |
0.0000 |
|
-1.0605 |
-0.6496 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9427 |
|
0.0000 |
0.0000 |
-0.9427 |
| H6 |
0.0000 |
0.0000 |
2.0403 |
|
0.0000 |
0.0000 |
2.0403 |
| H7 |
0.0000 |
0.0000 |
-2.0403 |
|
0.0000 |
0.0000 |
-2.0403 |
| H8 |
0.9075 |
1.8628 |
0.0000 |
|
0.8587 |
1.8858 |
0.0000 |
| H9 |
-0.9075 |
1.8628 |
0.0000 |
|
-0.9556 |
1.8386 |
0.0000 |
| H10 |
1.1595 |
-1.7173 |
0.0000 |
|
1.2038 |
-1.6866 |
0.0000 |
| H11 |
2.0670 |
-0.1455 |
0.0000 |
|
2.0701 |
-0.0917 |
0.0000 |
| H12 |
-2.0670 |
-0.1455 |
0.0000 |
|
-2.0625 |
-0.1992 |
0.0000 |
| H13 |
-1.1595 |
-1.7173 |
0.0000 |
|
-1.1145 |
-1.7469 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5606 |
1.5606 |
1.5606 |
1.8854 |
1.0976 |
2.9830 |
2.2765 |
2.2765 |
2.2765 |
2.2765 |
2.2765 |
2.2765 |
| C2 |
1.5606 |
| 2.1541 |
2.1541 |
1.5606 |
2.3895 |
2.3895 |
1.0986 |
1.0986 |
3.1799 |
2.4905 |
2.4905 |
3.1799 |
| C3 |
1.5606 |
2.1541 |
| 2.1541 |
1.5606 |
2.3895 |
2.3895 |
2.4905 |
3.1799 |
1.0986 |
1.0986 |
3.1799 |
2.4905 |
| C4 |
1.5606 |
2.1541 |
2.1541 |
|
1.5606 |
2.3895 |
2.3895 |
3.1799 |
2.4905 |
2.4905 |
3.1799 |
1.0986 |
1.0986 |
| C5 |
1.8854 |
1.5606 |
1.5606 |
1.5606 |
| 2.9830 |
1.0976 |
2.2765 |
2.2765 |
2.2765 |
2.2765 |
2.2765 |
2.2765 |
| H6 |
1.0976 |
2.3895 |
2.3895 |
2.3895 |
2.9830 |
| 4.0806 |
2.9080 |
2.9080 |
2.9080 |
2.9080 |
2.9080 |
2.9080 |
| H7 |
2.9830 |
2.3895 |
2.3895 |
2.3895 |
1.0976 |
4.0806 |
| 2.9080 |
2.9080 |
2.9080 |
2.9080 |
2.9080 |
2.9080 |
| H8 |
2.2765 |
1.0986 |
2.4905 |
3.1799 |
2.2765 |
2.9080 |
2.9080 |
| 1.8150 |
3.5890 |
2.3191 |
3.5890 |
4.1340 |
| H9 |
2.2765 |
1.0986 |
3.1799 |
2.4905 |
2.2765 |
2.9080 |
2.9080 |
1.8150 |
| 4.1340 |
3.5890 |
2.3191 |
3.5890 |
| H10 |
2.2765 |
3.1799 |
1.0986 |
2.4905 |
2.2765 |
2.9080 |
2.9080 |
3.5890 |
4.1340 |
| 1.8150 |
3.5890 |
2.3191 |
| H11 |
2.2765 |
2.4905 |
1.0986 |
3.1799 |
2.2765 |
2.9080 |
2.9080 |
2.3191 |
3.5890 |
1.8150 |
| 4.1340 |
3.5890 |
| H12 |
2.2765 |
2.4905 |
3.1799 |
1.0986 |
2.2765 |
2.9080 |
2.9080 |
3.5890 |
2.3191 |
3.5890 |
4.1340 |
| 1.8150 |
| H13 |
2.2765 |
3.1799 |
2.4905 |
1.0986 |
2.2765 |
2.9080 |
2.9080 |
4.1340 |
3.5890 |
2.3191 |
3.5890 |
1.8150 |
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Maximum atom distance is 4.1340Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.325 |
|
C1 |
C3 |
C5 |
74.325 |
|
C1 |
C4 |
C5 |
74.325 |
|
C2 |
C1 |
C3 |
87.285 |
|
C2 |
C1 |
C4 |
87.285 |
|
C2 |
C5 |
C3 |
87.285 |
|
C2 |
C5 |
C4 |
87.285 |
|
C3 |
C1 |
C4 |
87.285 |
|
C3 |
C5 |
C4 |
87.285 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.689 |
|
C1 |
C2 |
H9 |
116.689 |
|
C1 |
C3 |
H10 |
116.689 |
|
C1 |
C3 |
H11 |
116.689 |
|
C1 |
C4 |
H12 |
116.689 |
|
C1 |
C4 |
H13 |
116.689 |
|
C2 |
C1 |
H6 |
127.162 |
|
C2 |
C5 |
H7 |
127.162 |
|
C3 |
C1 |
H6 |
127.163 |
|
C3 |
C5 |
H7 |
127.163 |
|
C4 |
C1 |
H6 |
127.163 |
|
C4 |
C5 |
H7 |
127.163 |
|
C5 |
C2 |
H8 |
116.689 |
|
C5 |
C2 |
H9 |
116.689 |
|
C5 |
C3 |
H10 |
116.689 |
|
C5 |
C3 |
H11 |
116.689 |
|
C5 |
C4 |
H12 |
116.689 |
|
C5 |
C4 |
H13 |
116.689 |
|
H8 |
C2 |
H9 |
111.389 |
|
H10 |
C3 |
H11 |
111.389 |
|
H12 |
C4 |
H13 |
111.389 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.