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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
HSEh1PBE/6-311G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9353 |
|
0.0000 |
0.0000 |
0.9353 |
| C2 |
0.0000 |
1.2327 |
0.0000 |
|
1.1895 |
0.3237 |
0.0000 |
| C3 |
1.0676 |
-0.6164 |
0.0000 |
|
-0.8750 |
0.8683 |
0.0000 |
| C4 |
-1.0676 |
-0.6164 |
0.0000 |
|
-0.3144 |
-1.1919 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9353 |
|
0.0000 |
0.0000 |
-0.9353 |
| H6 |
0.0000 |
0.0000 |
2.0280 |
|
0.0000 |
0.0000 |
2.0280 |
| H7 |
0.0000 |
0.0000 |
-2.0280 |
|
0.0000 |
0.0000 |
-2.0280 |
| H8 |
0.9042 |
1.8490 |
0.0000 |
|
1.5467 |
1.3580 |
0.0000 |
| H9 |
-0.9042 |
1.8490 |
0.0000 |
|
2.0215 |
-0.3869 |
0.0000 |
| H10 |
1.1492 |
-1.7075 |
0.0000 |
|
-1.9494 |
0.6605 |
0.0000 |
| H11 |
2.0534 |
-0.1415 |
0.0000 |
|
-0.6757 |
1.9442 |
0.0000 |
| H12 |
-2.0534 |
-0.1415 |
0.0000 |
|
0.4027 |
-2.0185 |
0.0000 |
| H13 |
-1.1492 |
-1.7075 |
0.0000 |
|
-1.3459 |
-1.5572 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5474 |
1.5474 |
1.5474 |
1.8706 |
1.0927 |
2.9633 |
2.2608 |
2.2608 |
2.2608 |
2.2608 |
2.2608 |
2.2608 |
| C2 |
1.5474 |
| 2.1351 |
2.1351 |
1.5474 |
2.3732 |
2.3732 |
1.0942 |
1.0942 |
3.1569 |
2.4708 |
2.4708 |
3.1569 |
| C3 |
1.5474 |
2.1351 |
| 2.1351 |
1.5474 |
2.3732 |
2.3732 |
2.4708 |
3.1569 |
1.0942 |
1.0942 |
3.1569 |
2.4708 |
| C4 |
1.5474 |
2.1351 |
2.1351 |
|
1.5474 |
2.3732 |
2.3732 |
3.1569 |
2.4708 |
2.4708 |
3.1569 |
1.0942 |
1.0942 |
| C5 |
1.8706 |
1.5474 |
1.5474 |
1.5474 |
| 2.9633 |
1.0927 |
2.2608 |
2.2608 |
2.2608 |
2.2608 |
2.2608 |
2.2608 |
| H6 |
1.0927 |
2.3732 |
2.3732 |
2.3732 |
2.9633 |
| 4.0559 |
2.8895 |
2.8895 |
2.8895 |
2.8895 |
2.8895 |
2.8895 |
| H7 |
2.9633 |
2.3732 |
2.3732 |
2.3732 |
1.0927 |
4.0559 |
| 2.8895 |
2.8895 |
2.8895 |
2.8895 |
2.8895 |
2.8895 |
| H8 |
2.2608 |
1.0942 |
2.4708 |
3.1569 |
2.2608 |
2.8895 |
2.8895 |
| 1.8084 |
3.5650 |
2.2984 |
3.5650 |
4.1067 |
| H9 |
2.2608 |
1.0942 |
3.1569 |
2.4708 |
2.2608 |
2.8895 |
2.8895 |
1.8084 |
| 4.1067 |
3.5650 |
2.2984 |
3.5650 |
| H10 |
2.2608 |
3.1569 |
1.0942 |
2.4708 |
2.2608 |
2.8895 |
2.8895 |
3.5650 |
4.1067 |
| 1.8083 |
3.5650 |
2.2984 |
| H11 |
2.2608 |
2.4708 |
1.0942 |
3.1569 |
2.2608 |
2.8895 |
2.8895 |
2.2984 |
3.5650 |
1.8083 |
| 4.1067 |
3.5650 |
| H12 |
2.2608 |
2.4708 |
3.1569 |
1.0942 |
2.2608 |
2.8895 |
2.8895 |
3.5650 |
2.2984 |
3.5650 |
4.1067 |
| 1.8083 |
| H13 |
2.2608 |
3.1569 |
2.4708 |
1.0942 |
2.2608 |
2.8895 |
2.8895 |
4.1067 |
3.5650 |
2.2984 |
3.5650 |
1.8083 |
|
Maximum atom distance is 4.1067Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.378 |
|
C1 |
C3 |
C5 |
74.378 |
|
C1 |
C4 |
C5 |
74.378 |
|
C2 |
C1 |
C3 |
87.247 |
|
C2 |
C1 |
C4 |
87.247 |
|
C2 |
C5 |
C3 |
87.247 |
|
C2 |
C5 |
C4 |
87.247 |
|
C3 |
C1 |
C4 |
87.247 |
|
C3 |
C5 |
C4 |
87.247 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.659 |
|
C1 |
C2 |
H9 |
116.659 |
|
C1 |
C3 |
H10 |
116.659 |
|
C1 |
C3 |
H11 |
116.659 |
|
C1 |
C4 |
H12 |
116.659 |
|
C1 |
C4 |
H13 |
116.659 |
|
C2 |
C1 |
H6 |
127.189 |
|
C2 |
C5 |
H7 |
127.189 |
|
C3 |
C1 |
H6 |
127.189 |
|
C3 |
C5 |
H7 |
127.189 |
|
C4 |
C1 |
H6 |
127.189 |
|
C4 |
C5 |
H7 |
127.189 |
|
C5 |
C2 |
H8 |
116.659 |
|
C5 |
C2 |
H9 |
116.659 |
|
C5 |
C3 |
H10 |
116.659 |
|
C5 |
C3 |
H11 |
116.659 |
|
C5 |
C4 |
H12 |
116.659 |
|
C5 |
C4 |
H13 |
116.659 |
|
H8 |
C2 |
H9 |
111.443 |
|
H10 |
C3 |
H11 |
111.443 |
|
H12 |
C4 |
H13 |
111.443 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.