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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
HF/CEP-121G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9411 |
|
0.0000 |
0.0000 |
0.9411 |
| C2 |
0.0000 |
1.2370 |
0.0000 |
|
0.0000 |
1.2370 |
0.0000 |
| C3 |
1.0712 |
-0.6185 |
0.0000 |
|
1.0712 |
-0.6185 |
0.0000 |
| C4 |
-1.0712 |
-0.6185 |
0.0000 |
|
-1.0712 |
-0.6185 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9411 |
|
0.0000 |
0.0000 |
-0.9411 |
| H6 |
0.0000 |
0.0000 |
2.0259 |
|
0.0000 |
0.0000 |
2.0259 |
| H7 |
0.0000 |
0.0000 |
-2.0259 |
|
0.0000 |
0.0000 |
-2.0259 |
| H8 |
0.8951 |
1.8538 |
0.0000 |
|
0.8951 |
1.8538 |
0.0000 |
| H9 |
-0.8951 |
1.8538 |
0.0000 |
|
-0.8951 |
1.8538 |
0.0000 |
| H10 |
1.1579 |
-1.7021 |
0.0000 |
|
1.1579 |
-1.7021 |
0.0000 |
| H11 |
2.0530 |
-0.1517 |
0.0000 |
|
2.0530 |
-0.1517 |
0.0000 |
| H12 |
-2.0530 |
-0.1517 |
0.0000 |
|
-2.0530 |
-0.1517 |
0.0000 |
| H13 |
-1.1579 |
-1.7021 |
0.0000 |
|
-1.1579 |
-1.7021 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5543 |
1.5543 |
1.5543 |
1.8821 |
1.0848 |
2.9670 |
2.2635 |
2.2635 |
2.2635 |
2.2635 |
2.2635 |
2.2635 |
| C2 |
1.5543 |
| 2.1425 |
2.1425 |
1.5543 |
2.3737 |
2.3737 |
1.0871 |
1.0871 |
3.1589 |
2.4785 |
2.4785 |
3.1589 |
| C3 |
1.5543 |
2.1425 |
| 2.1425 |
1.5543 |
2.3737 |
2.3737 |
2.4785 |
3.1589 |
1.0871 |
1.0871 |
3.1589 |
2.4785 |
| C4 |
1.5543 |
2.1425 |
2.1425 |
|
1.5543 |
2.3737 |
2.3737 |
3.1589 |
2.4785 |
2.4785 |
3.1589 |
1.0871 |
1.0871 |
| C5 |
1.8821 |
1.5543 |
1.5543 |
1.5543 |
| 2.9670 |
1.0848 |
2.2635 |
2.2635 |
2.2635 |
2.2635 |
2.2635 |
2.2635 |
| H6 |
1.0848 |
2.3737 |
2.3737 |
2.3737 |
2.9670 |
| 4.0518 |
2.8883 |
2.8883 |
2.8883 |
2.8883 |
2.8883 |
2.8883 |
| H7 |
2.9670 |
2.3737 |
2.3737 |
2.3737 |
1.0848 |
4.0518 |
| 2.8883 |
2.8883 |
2.8883 |
2.8883 |
2.8883 |
2.8883 |
| H8 |
2.2635 |
1.0871 |
2.4785 |
3.1589 |
2.2635 |
2.8883 |
2.8883 |
| 1.7903 |
3.5656 |
2.3157 |
3.5656 |
4.1060 |
| H9 |
2.2635 |
1.0871 |
3.1589 |
2.4785 |
2.2635 |
2.8883 |
2.8883 |
1.7903 |
| 4.1060 |
3.5656 |
2.3157 |
3.5656 |
| H10 |
2.2635 |
3.1589 |
1.0871 |
2.4785 |
2.2635 |
2.8883 |
2.8883 |
3.5656 |
4.1060 |
| 1.7903 |
3.5656 |
2.3157 |
| H11 |
2.2635 |
2.4785 |
1.0871 |
3.1589 |
2.2635 |
2.8883 |
2.8883 |
2.3157 |
3.5656 |
1.7903 |
| 4.1060 |
3.5656 |
| H12 |
2.2635 |
2.4785 |
3.1589 |
1.0871 |
2.2635 |
2.8883 |
2.8883 |
3.5656 |
2.3157 |
3.5656 |
4.1060 |
| 1.7903 |
| H13 |
2.2635 |
3.1589 |
2.4785 |
1.0871 |
2.2635 |
2.8883 |
2.8883 |
4.1060 |
3.5656 |
2.3157 |
3.5656 |
1.7903 |
|
Maximum atom distance is 4.1060Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.527 |
|
C1 |
C3 |
C5 |
74.527 |
|
C1 |
C4 |
C5 |
74.527 |
|
C2 |
C1 |
C3 |
87.139 |
|
C2 |
C1 |
C4 |
87.139 |
|
C2 |
C5 |
C3 |
87.139 |
|
C2 |
C5 |
C4 |
87.139 |
|
C3 |
C1 |
C4 |
87.139 |
|
C3 |
C5 |
C4 |
87.139 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.845 |
|
C1 |
C2 |
H9 |
116.845 |
|
C1 |
C3 |
H10 |
116.845 |
|
C1 |
C3 |
H11 |
116.845 |
|
C1 |
C4 |
H12 |
116.845 |
|
C1 |
C4 |
H13 |
116.845 |
|
C2 |
C1 |
H6 |
127.263 |
|
C2 |
C5 |
H7 |
127.263 |
|
C3 |
C1 |
H6 |
127.263 |
|
C3 |
C5 |
H7 |
127.263 |
|
C4 |
C1 |
H6 |
127.263 |
|
C4 |
C5 |
H7 |
127.263 |
|
C5 |
C2 |
H8 |
116.845 |
|
C5 |
C2 |
H9 |
116.845 |
|
C5 |
C3 |
H10 |
116.845 |
|
C5 |
C3 |
H11 |
116.845 |
|
C5 |
C4 |
H12 |
116.845 |
|
C5 |
C4 |
H13 |
116.845 |
|
H8 |
C2 |
H9 |
110.861 |
|
H10 |
C3 |
H11 |
110.861 |
|
H12 |
C4 |
H13 |
110.861 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.