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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
MP2=FULL/6-31G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9358 |
|
0.0000 |
0.0000 |
0.9358 |
| C2 |
0.0000 |
1.2321 |
0.0000 |
|
1.0805 |
0.5921 |
0.0000 |
| C3 |
1.0671 |
-0.6161 |
0.0000 |
|
-1.0531 |
0.6397 |
0.0000 |
| C4 |
-1.0671 |
-0.6161 |
0.0000 |
|
-0.0275 |
-1.2318 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9358 |
|
0.0000 |
0.0000 |
-0.9358 |
| H6 |
0.0000 |
0.0000 |
2.0295 |
|
0.0000 |
0.0000 |
2.0295 |
| H7 |
0.0000 |
0.0000 |
-2.0295 |
|
0.0000 |
0.0000 |
-2.0295 |
| H8 |
0.9050 |
1.8486 |
0.0000 |
|
1.1863 |
1.6820 |
0.0000 |
| H9 |
-0.9050 |
1.8486 |
0.0000 |
|
2.0561 |
0.0948 |
0.0000 |
| H10 |
1.1485 |
-1.7080 |
0.0000 |
|
-2.0498 |
0.1864 |
0.0000 |
| H11 |
2.0534 |
-0.1406 |
0.0000 |
|
-1.1101 |
1.7332 |
0.0000 |
| H12 |
-2.0534 |
-0.1406 |
0.0000 |
|
0.8635 |
-1.8684 |
0.0000 |
| H13 |
-1.1485 |
-1.7080 |
0.0000 |
|
-0.9460 |
-1.8280 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5472 |
1.5472 |
1.5472 |
1.8716 |
1.0938 |
2.9653 |
2.2610 |
2.2610 |
2.2610 |
2.2610 |
2.2610 |
2.2610 |
| C2 |
1.5472 |
| 2.1341 |
2.1341 |
1.5472 |
2.3743 |
2.3743 |
1.0950 |
1.0950 |
3.1565 |
2.4700 |
2.4700 |
3.1565 |
| C3 |
1.5472 |
2.1341 |
| 2.1341 |
1.5472 |
2.3743 |
2.3743 |
2.4700 |
3.1565 |
1.0950 |
1.0950 |
3.1565 |
2.4700 |
| C4 |
1.5472 |
2.1341 |
2.1341 |
|
1.5472 |
2.3743 |
2.3743 |
3.1565 |
2.4700 |
2.4700 |
3.1565 |
1.0950 |
1.0950 |
| C5 |
1.8716 |
1.5472 |
1.5472 |
1.5472 |
| 2.9653 |
1.0938 |
2.2610 |
2.2610 |
2.2610 |
2.2610 |
2.2610 |
2.2610 |
| H6 |
1.0938 |
2.3743 |
2.3743 |
2.3743 |
2.9653 |
| 4.0591 |
2.8906 |
2.8906 |
2.8906 |
2.8906 |
2.8906 |
2.8906 |
| H7 |
2.9653 |
2.3743 |
2.3743 |
2.3743 |
1.0938 |
4.0591 |
| 2.8906 |
2.8906 |
2.8906 |
2.8906 |
2.8906 |
2.8906 |
| H8 |
2.2610 |
1.0950 |
2.4700 |
3.1565 |
2.2610 |
2.8906 |
2.8906 |
| 1.8099 |
3.5650 |
2.2970 |
3.5650 |
4.1069 |
| H9 |
2.2610 |
1.0950 |
3.1565 |
2.4700 |
2.2610 |
2.8906 |
2.8906 |
1.8099 |
| 4.1069 |
3.5650 |
2.2970 |
3.5650 |
| H10 |
2.2610 |
3.1565 |
1.0950 |
2.4700 |
2.2610 |
2.8906 |
2.8906 |
3.5650 |
4.1069 |
| 1.8099 |
3.5650 |
2.2970 |
| H11 |
2.2610 |
2.4700 |
1.0950 |
3.1565 |
2.2610 |
2.8906 |
2.8906 |
2.2970 |
3.5650 |
1.8099 |
| 4.1069 |
3.5650 |
| H12 |
2.2610 |
2.4700 |
3.1565 |
1.0950 |
2.2610 |
2.8906 |
2.8906 |
3.5650 |
2.2970 |
3.5650 |
4.1069 |
| 1.8099 |
| H13 |
2.2610 |
3.1565 |
2.4700 |
1.0950 |
2.2610 |
2.8906 |
2.8906 |
4.1069 |
3.5650 |
2.2970 |
3.5650 |
1.8099 |
|
Maximum atom distance is 4.1069Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.432 |
|
C1 |
C3 |
C5 |
74.432 |
|
C1 |
C4 |
C5 |
74.432 |
|
C2 |
C1 |
C3 |
87.208 |
|
C2 |
C1 |
C4 |
87.208 |
|
C2 |
C5 |
C3 |
87.208 |
|
C2 |
C5 |
C4 |
87.208 |
|
C3 |
C1 |
C4 |
87.208 |
|
C3 |
C5 |
C4 |
87.208 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.638 |
|
C1 |
C2 |
H9 |
116.638 |
|
C1 |
C3 |
H10 |
116.638 |
|
C1 |
C3 |
H11 |
116.638 |
|
C1 |
C4 |
H12 |
116.638 |
|
C1 |
C4 |
H13 |
116.638 |
|
C2 |
C1 |
H6 |
127.216 |
|
C2 |
C5 |
H7 |
127.216 |
|
C3 |
C1 |
H6 |
127.216 |
|
C3 |
C5 |
H7 |
127.216 |
|
C4 |
C1 |
H6 |
127.216 |
|
C4 |
C5 |
H7 |
127.216 |
|
C5 |
C2 |
H8 |
116.638 |
|
C5 |
C2 |
H9 |
116.638 |
|
C5 |
C3 |
H10 |
116.638 |
|
C5 |
C3 |
H11 |
116.638 |
|
C5 |
C4 |
H12 |
116.638 |
|
C5 |
C4 |
H13 |
116.638 |
|
H8 |
C2 |
H9 |
111.472 |
|
H10 |
C3 |
H11 |
111.472 |
|
H12 |
C4 |
H13 |
111.472 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.