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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
MP2/6-31G(2df,p)
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9380 |
|
0.0000 |
0.0000 |
0.9380 |
| C2 |
0.0000 |
1.2345 |
0.0000 |
|
1.1914 |
0.3231 |
0.0000 |
| C3 |
1.0691 |
-0.6172 |
0.0000 |
|
-0.8756 |
0.8702 |
0.0000 |
| C4 |
-1.0691 |
-0.6172 |
0.0000 |
|
-0.3159 |
-1.1934 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9380 |
|
0.0000 |
0.0000 |
-0.9380 |
| H6 |
0.0000 |
0.0000 |
2.0269 |
|
0.0000 |
0.0000 |
2.0269 |
| H7 |
0.0000 |
0.0000 |
-2.0269 |
|
0.0000 |
0.0000 |
-2.0269 |
| H8 |
0.9045 |
1.8459 |
0.0000 |
|
1.5447 |
1.3562 |
0.0000 |
| H9 |
-0.9045 |
1.8459 |
0.0000 |
|
2.0183 |
-0.3898 |
0.0000 |
| H10 |
1.1463 |
-1.7063 |
0.0000 |
|
-1.9469 |
0.6597 |
0.0000 |
| H11 |
2.0509 |
-0.1396 |
0.0000 |
|
-0.6716 |
1.9428 |
0.0000 |
| H12 |
-2.0509 |
-0.1396 |
0.0000 |
|
0.4021 |
-2.0159 |
0.0000 |
| H13 |
-1.1463 |
-1.7063 |
0.0000 |
|
-1.3467 |
-1.5530 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5504 |
1.5504 |
1.5504 |
1.8760 |
1.0889 |
2.9649 |
2.2595 |
2.2595 |
2.2595 |
2.2595 |
2.2595 |
2.2595 |
| C2 |
1.5504 |
| 2.1382 |
2.1382 |
1.5504 |
2.3732 |
2.3732 |
1.0918 |
1.0918 |
3.1563 |
2.4686 |
2.4686 |
3.1563 |
| C3 |
1.5504 |
2.1382 |
| 2.1382 |
1.5504 |
2.3732 |
2.3732 |
2.4686 |
3.1563 |
1.0918 |
1.0918 |
3.1563 |
2.4686 |
| C4 |
1.5504 |
2.1382 |
2.1382 |
|
1.5504 |
2.3732 |
2.3732 |
3.1563 |
2.4686 |
2.4686 |
3.1563 |
1.0918 |
1.0918 |
| C5 |
1.8760 |
1.5504 |
1.5504 |
1.5504 |
| 2.9649 |
1.0889 |
2.2595 |
2.2595 |
2.2595 |
2.2595 |
2.2595 |
2.2595 |
| H6 |
1.0889 |
2.3732 |
2.3732 |
2.3732 |
2.9649 |
| 4.0537 |
2.8868 |
2.8868 |
2.8868 |
2.8868 |
2.8868 |
2.8868 |
| H7 |
2.9649 |
2.3732 |
2.3732 |
2.3732 |
1.0889 |
4.0537 |
| 2.8868 |
2.8868 |
2.8868 |
2.8868 |
2.8868 |
2.8868 |
| H8 |
2.2595 |
1.0918 |
2.4686 |
3.1563 |
2.2595 |
2.8868 |
2.8868 |
| 1.8091 |
3.5604 |
2.2926 |
3.5604 |
4.1017 |
| H9 |
2.2595 |
1.0918 |
3.1563 |
2.4686 |
2.2595 |
2.8868 |
2.8868 |
1.8091 |
| 4.1017 |
3.5604 |
2.2926 |
3.5604 |
| H10 |
2.2595 |
3.1563 |
1.0918 |
2.4686 |
2.2595 |
2.8868 |
2.8868 |
3.5604 |
4.1017 |
| 1.8091 |
3.5604 |
2.2926 |
| H11 |
2.2595 |
2.4686 |
1.0918 |
3.1563 |
2.2595 |
2.8868 |
2.8868 |
2.2926 |
3.5604 |
1.8091 |
| 4.1017 |
3.5604 |
| H12 |
2.2595 |
2.4686 |
3.1563 |
1.0918 |
2.2595 |
2.8868 |
2.8868 |
3.5604 |
2.2926 |
3.5604 |
4.1017 |
| 1.8091 |
| H13 |
2.2595 |
3.1563 |
2.4686 |
1.0918 |
2.2595 |
2.8868 |
2.8868 |
4.1017 |
3.5604 |
2.2926 |
3.5604 |
1.8091 |
|
Maximum atom distance is 4.1017Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.458 |
|
C1 |
C3 |
C5 |
74.458 |
|
C1 |
C4 |
C5 |
74.458 |
|
C2 |
C1 |
C3 |
87.189 |
|
C2 |
C1 |
C4 |
87.189 |
|
C2 |
C5 |
C3 |
87.189 |
|
C2 |
C5 |
C4 |
87.189 |
|
C3 |
C1 |
C4 |
87.189 |
|
C3 |
C5 |
C4 |
87.189 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.481 |
|
C1 |
C2 |
H9 |
116.481 |
|
C1 |
C3 |
H10 |
116.481 |
|
C1 |
C3 |
H11 |
116.481 |
|
C1 |
C4 |
H12 |
116.481 |
|
C1 |
C4 |
H13 |
116.481 |
|
C2 |
C1 |
H6 |
127.229 |
|
C2 |
C5 |
H7 |
127.229 |
|
C3 |
C1 |
H6 |
127.229 |
|
C3 |
C5 |
H7 |
127.229 |
|
C4 |
C1 |
H6 |
127.229 |
|
C4 |
C5 |
H7 |
127.229 |
|
C5 |
C2 |
H8 |
116.481 |
|
C5 |
C2 |
H9 |
116.481 |
|
C5 |
C3 |
H10 |
116.481 |
|
C5 |
C3 |
H11 |
116.481 |
|
C5 |
C4 |
H12 |
116.481 |
|
C5 |
C4 |
H13 |
116.481 |
|
H8 |
C2 |
H9 |
111.886 |
|
H10 |
C3 |
H11 |
111.886 |
|
H12 |
C4 |
H13 |
111.886 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.