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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
wB97X-D/cc-pVTZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9366 |
|
0.0000 |
0.0000 |
0.9366 |
| C2 |
0.0000 |
1.2345 |
0.0000 |
|
1.2345 |
0.0000 |
0.0000 |
| C3 |
1.0691 |
-0.6172 |
0.0000 |
|
-0.6172 |
1.0691 |
0.0000 |
| C4 |
-1.0691 |
-0.6172 |
0.0000 |
|
-0.6172 |
-1.0691 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9366 |
|
0.0000 |
0.0000 |
-0.9366 |
| H6 |
0.0000 |
0.0000 |
2.0237 |
|
0.0000 |
0.0000 |
2.0237 |
| H7 |
0.0000 |
0.0000 |
-2.0237 |
|
0.0000 |
0.0000 |
-2.0237 |
| H8 |
0.9017 |
1.8471 |
0.0000 |
|
1.8471 |
0.9017 |
0.0000 |
| H9 |
-0.9017 |
1.8471 |
0.0000 |
|
1.8471 |
-0.9017 |
0.0000 |
| H10 |
1.1488 |
-1.7044 |
0.0000 |
|
-1.7044 |
1.1488 |
0.0000 |
| H11 |
2.0504 |
-0.1426 |
0.0000 |
|
-0.1426 |
2.0504 |
0.0000 |
| H12 |
-2.0504 |
-0.1426 |
0.0000 |
|
-0.1426 |
-2.0504 |
0.0000 |
| H13 |
-1.1488 |
-1.7044 |
0.0000 |
|
-1.7044 |
-1.1488 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5495 |
1.5495 |
1.5495 |
1.8732 |
1.0871 |
2.9603 |
2.2587 |
2.2587 |
2.2587 |
2.2587 |
2.2587 |
2.2587 |
| C2 |
1.5495 |
| 2.1381 |
2.1381 |
1.5495 |
2.3705 |
2.3705 |
1.0901 |
1.0901 |
3.1554 |
2.4700 |
2.4700 |
3.1554 |
| C3 |
1.5495 |
2.1381 |
| 2.1381 |
1.5495 |
2.3705 |
2.3705 |
2.4700 |
3.1554 |
1.0901 |
1.0901 |
3.1554 |
2.4700 |
| C4 |
1.5495 |
2.1381 |
2.1381 |
|
1.5495 |
2.3705 |
2.3705 |
3.1554 |
2.4700 |
2.4700 |
3.1554 |
1.0901 |
1.0901 |
| C5 |
1.8732 |
1.5495 |
1.5495 |
1.5495 |
| 2.9603 |
1.0871 |
2.2587 |
2.2587 |
2.2587 |
2.2587 |
2.2587 |
2.2587 |
| H6 |
1.0871 |
2.3705 |
2.3705 |
2.3705 |
2.9603 |
| 4.0474 |
2.8845 |
2.8845 |
2.8845 |
2.8845 |
2.8845 |
2.8845 |
| H7 |
2.9603 |
2.3705 |
2.3705 |
2.3705 |
1.0871 |
4.0474 |
| 2.8845 |
2.8845 |
2.8845 |
2.8845 |
2.8845 |
2.8845 |
| H8 |
2.2587 |
1.0901 |
2.4700 |
3.1554 |
2.2587 |
2.8845 |
2.8845 |
| 1.8034 |
3.5601 |
2.2975 |
3.5601 |
4.1009 |
| H9 |
2.2587 |
1.0901 |
3.1554 |
2.4700 |
2.2587 |
2.8845 |
2.8845 |
1.8034 |
| 4.1009 |
3.5601 |
2.2975 |
3.5601 |
| H10 |
2.2587 |
3.1554 |
1.0901 |
2.4700 |
2.2587 |
2.8845 |
2.8845 |
3.5601 |
4.1009 |
| 1.8034 |
3.5601 |
2.2975 |
| H11 |
2.2587 |
2.4700 |
1.0901 |
3.1554 |
2.2587 |
2.8845 |
2.8845 |
2.2975 |
3.5601 |
1.8034 |
| 4.1009 |
3.5601 |
| H12 |
2.2587 |
2.4700 |
3.1554 |
1.0901 |
2.2587 |
2.8845 |
2.8845 |
3.5601 |
2.2975 |
3.5601 |
4.1009 |
| 1.8034 |
| H13 |
2.2587 |
3.1554 |
2.4700 |
1.0901 |
2.2587 |
2.8845 |
2.8845 |
4.1009 |
3.5601 |
2.2975 |
3.5601 |
1.8034 |
|
Maximum atom distance is 4.1009Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.376 |
|
C1 |
C3 |
C5 |
74.376 |
|
C1 |
C4 |
C5 |
74.376 |
|
C2 |
C1 |
C3 |
87.249 |
|
C2 |
C1 |
C4 |
87.249 |
|
C2 |
C5 |
C3 |
87.249 |
|
C2 |
C5 |
C4 |
87.249 |
|
C3 |
C1 |
C4 |
87.249 |
|
C3 |
C5 |
C4 |
87.249 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.596 |
|
C1 |
C2 |
H9 |
116.596 |
|
C1 |
C3 |
H10 |
116.596 |
|
C1 |
C3 |
H11 |
116.596 |
|
C1 |
C4 |
H12 |
116.596 |
|
C1 |
C4 |
H13 |
116.596 |
|
C2 |
C1 |
H6 |
127.188 |
|
C2 |
C5 |
H7 |
127.188 |
|
C3 |
C1 |
H6 |
127.188 |
|
C3 |
C5 |
H7 |
127.188 |
|
C4 |
C1 |
H6 |
127.188 |
|
C4 |
C5 |
H7 |
127.188 |
|
C5 |
C2 |
H8 |
116.596 |
|
C5 |
C2 |
H9 |
116.596 |
|
C5 |
C3 |
H10 |
116.596 |
|
C5 |
C3 |
H11 |
116.596 |
|
C5 |
C4 |
H12 |
116.596 |
|
C5 |
C4 |
H13 |
116.596 |
|
H8 |
C2 |
H9 |
111.616 |
|
H10 |
C3 |
H11 |
111.616 |
|
H12 |
C4 |
H13 |
111.616 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.