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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
B2PLYP=FULLultrafine/cc-pVDZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9425 |
|
0.0000 |
0.0000 |
0.9425 |
| C2 |
0.0000 |
1.2404 |
0.0000 |
|
1.1155 |
-0.5425 |
0.0000 |
| C3 |
1.0742 |
-0.6202 |
0.0000 |
|
-0.0880 |
1.2373 |
0.0000 |
| C4 |
-1.0742 |
-0.6202 |
0.0000 |
|
-1.0276 |
-0.6948 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9425 |
|
0.0000 |
0.0000 |
-0.9425 |
| H6 |
0.0000 |
0.0000 |
2.0416 |
|
0.0000 |
0.0000 |
2.0416 |
| H7 |
0.0000 |
0.0000 |
-2.0416 |
|
0.0000 |
0.0000 |
-2.0416 |
| H8 |
0.9106 |
1.8586 |
0.0000 |
|
2.0697 |
0.0061 |
0.0000 |
| H9 |
-0.9106 |
1.8586 |
0.0000 |
|
1.2732 |
-1.6317 |
0.0000 |
| H10 |
1.1543 |
-1.7179 |
0.0000 |
|
-1.0401 |
1.7894 |
0.0000 |
| H11 |
2.0649 |
-0.1407 |
0.0000 |
|
0.7765 |
1.9185 |
0.0000 |
| H12 |
-2.0649 |
-0.1407 |
0.0000 |
|
-1.0296 |
-1.7954 |
0.0000 |
| H13 |
-1.1543 |
-1.7179 |
0.0000 |
|
-2.0497 |
-0.2868 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5579 |
1.5579 |
1.5579 |
1.8851 |
1.0990 |
2.9841 |
2.2742 |
2.2742 |
2.2742 |
2.2742 |
2.2742 |
2.2742 |
| C2 |
1.5579 |
| 2.1485 |
2.1485 |
1.5579 |
2.3889 |
2.3889 |
1.1006 |
1.1006 |
3.1756 |
2.4842 |
2.4842 |
3.1756 |
| C3 |
1.5579 |
2.1485 |
| 2.1485 |
1.5579 |
2.3889 |
2.3889 |
2.4842 |
3.1756 |
1.1006 |
1.1006 |
3.1756 |
2.4842 |
| C4 |
1.5579 |
2.1485 |
2.1485 |
|
1.5579 |
2.3889 |
2.3889 |
3.1756 |
2.4842 |
2.4842 |
3.1756 |
1.1006 |
1.1006 |
| C5 |
1.8851 |
1.5579 |
1.5579 |
1.5579 |
| 2.9841 |
1.0990 |
2.2742 |
2.2742 |
2.2742 |
2.2742 |
2.2742 |
2.2742 |
| H6 |
1.0990 |
2.3889 |
2.3889 |
2.3889 |
2.9841 |
| 4.0832 |
2.9072 |
2.9072 |
2.9072 |
2.9072 |
2.9072 |
2.9072 |
| H7 |
2.9841 |
2.3889 |
2.3889 |
2.3889 |
1.0990 |
4.0832 |
| 2.9072 |
2.9072 |
2.9072 |
2.9072 |
2.9072 |
2.9072 |
| H8 |
2.2742 |
1.1006 |
2.4842 |
3.1756 |
2.2742 |
2.9072 |
2.9072 |
| 1.8212 |
3.5848 |
2.3087 |
3.5848 |
4.1298 |
| H9 |
2.2742 |
1.1006 |
3.1756 |
2.4842 |
2.2742 |
2.9072 |
2.9072 |
1.8212 |
| 4.1298 |
3.5848 |
2.3087 |
3.5848 |
| H10 |
2.2742 |
3.1756 |
1.1006 |
2.4842 |
2.2742 |
2.9072 |
2.9072 |
3.5848 |
4.1298 |
| 1.8212 |
3.5848 |
2.3087 |
| H11 |
2.2742 |
2.4842 |
1.1006 |
3.1756 |
2.2742 |
2.9072 |
2.9072 |
2.3087 |
3.5848 |
1.8212 |
| 4.1298 |
3.5848 |
| H12 |
2.2742 |
2.4842 |
3.1756 |
1.1006 |
2.2742 |
2.9072 |
2.9072 |
3.5848 |
2.3087 |
3.5848 |
4.1298 |
| 1.8212 |
| H13 |
2.2742 |
3.1756 |
2.4842 |
1.1006 |
2.2742 |
2.9072 |
2.9072 |
4.1298 |
3.5848 |
2.3087 |
3.5848 |
1.8212 |
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Maximum atom distance is 4.1298Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.459 |
|
C1 |
C3 |
C5 |
74.459 |
|
C1 |
C4 |
C5 |
74.459 |
|
C2 |
C1 |
C3 |
87.188 |
|
C2 |
C1 |
C4 |
87.188 |
|
C2 |
C5 |
C3 |
87.188 |
|
C2 |
C5 |
C4 |
87.188 |
|
C3 |
C1 |
C4 |
87.188 |
|
C3 |
C5 |
C4 |
87.188 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.566 |
|
C1 |
C2 |
H9 |
116.566 |
|
C1 |
C3 |
H10 |
116.566 |
|
C1 |
C3 |
H11 |
116.566 |
|
C1 |
C4 |
H12 |
116.566 |
|
C1 |
C4 |
H13 |
116.566 |
|
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 |
116.566 |
|
C5 |
C2 |
H9 |
116.566 |
|
C5 |
C3 |
H10 |
116.566 |
|
C5 |
C3 |
H11 |
116.566 |
|
C5 |
C4 |
H12 |
116.566 |
|
C5 |
C4 |
H13 |
116.566 |
|
H8 |
C2 |
H9 |
111.655 |
|
H10 |
C3 |
H11 |
111.655 |
|
H12 |
C4 |
H13 |
111.655 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.