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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
CISD/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 |
0.9564 |
|
0.0000 |
0.0000 |
0.9564 |
| C2 |
0.0000 |
1.2545 |
0.0000 |
|
-0.4921 |
1.1539 |
0.0000 |
| C3 |
1.0864 |
-0.6272 |
0.0000 |
|
1.2454 |
-0.1508 |
0.0000 |
| C4 |
-1.0864 |
-0.6272 |
0.0000 |
|
-0.7533 |
-1.0031 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9564 |
|
0.0000 |
0.0000 |
-0.9564 |
| H6 |
0.0000 |
0.0000 |
2.0448 |
|
0.0000 |
0.0000 |
2.0448 |
| H7 |
0.0000 |
0.0000 |
-2.0448 |
|
0.0000 |
0.0000 |
-2.0448 |
| H8 |
0.9034 |
1.8685 |
0.0000 |
|
0.0980 |
2.0731 |
0.0000 |
| H9 |
-0.9034 |
1.8685 |
0.0000 |
|
-1.5639 |
1.3644 |
0.0000 |
| H10 |
1.1665 |
-1.7166 |
0.0000 |
|
1.7464 |
-1.1214 |
0.0000 |
| H11 |
2.0699 |
-0.1519 |
0.0000 |
|
1.9636 |
0.6722 |
0.0000 |
| H12 |
-2.0699 |
-0.1519 |
0.0000 |
|
-1.8444 |
-0.9517 |
0.0000 |
| H13 |
-1.1665 |
-1.7166 |
0.0000 |
|
-0.3996 |
-2.0366 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5775 |
1.5775 |
1.5775 |
1.9129 |
1.0884 |
3.0013 |
2.2852 |
2.2852 |
2.2852 |
2.2852 |
2.2852 |
2.2852 |
| C2 |
1.5775 |
| 2.1728 |
2.1728 |
1.5775 |
2.3990 |
2.3990 |
1.0923 |
1.0923 |
3.1919 |
2.5025 |
2.5025 |
3.1919 |
| C3 |
1.5775 |
2.1728 |
| 2.1728 |
1.5775 |
2.3990 |
2.3990 |
2.5025 |
3.1919 |
1.0923 |
1.0923 |
3.1919 |
2.5025 |
| C4 |
1.5775 |
2.1728 |
2.1728 |
|
1.5775 |
2.3990 |
2.3990 |
3.1919 |
2.5025 |
2.5025 |
3.1919 |
1.0923 |
1.0923 |
| C5 |
1.9129 |
1.5775 |
1.5775 |
1.5775 |
| 3.0013 |
1.0884 |
2.2852 |
2.2852 |
2.2852 |
2.2852 |
2.2852 |
2.2852 |
| H6 |
1.0884 |
2.3990 |
2.3990 |
2.3990 |
3.0013 |
| 4.0897 |
2.9136 |
2.9136 |
2.9136 |
2.9136 |
2.9136 |
2.9136 |
| H7 |
3.0013 |
2.3990 |
2.3990 |
2.3990 |
1.0884 |
4.0897 |
| 2.9136 |
2.9136 |
2.9136 |
2.9136 |
2.9136 |
2.9136 |
| H8 |
2.2852 |
1.0923 |
2.5025 |
3.1919 |
2.2852 |
2.9136 |
2.9136 |
| 1.8068 |
3.5948 |
2.3330 |
3.5948 |
4.1398 |
| H9 |
2.2852 |
1.0923 |
3.1919 |
2.5025 |
2.2852 |
2.9136 |
2.9136 |
1.8068 |
| 4.1398 |
3.5948 |
2.3330 |
3.5948 |
| H10 |
2.2852 |
3.1919 |
1.0923 |
2.5025 |
2.2852 |
2.9136 |
2.9136 |
3.5948 |
4.1398 |
| 1.8068 |
3.5948 |
2.3330 |
| H11 |
2.2852 |
2.5025 |
1.0923 |
3.1919 |
2.2852 |
2.9136 |
2.9136 |
2.3330 |
3.5948 |
1.8068 |
| 4.1398 |
3.5948 |
| H12 |
2.2852 |
2.5025 |
3.1919 |
1.0923 |
2.2852 |
2.9136 |
2.9136 |
3.5948 |
2.3330 |
3.5948 |
4.1398 |
| 1.8068 |
| H13 |
2.2852 |
3.1919 |
2.5025 |
1.0923 |
2.2852 |
2.9136 |
2.9136 |
4.1398 |
3.5948 |
2.3330 |
3.5948 |
1.8068 |
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Maximum atom distance is 4.1398Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.645 |
|
C1 |
C3 |
C5 |
74.645 |
|
C1 |
C4 |
C5 |
74.645 |
|
C2 |
C1 |
C3 |
87.053 |
|
C2 |
C1 |
C4 |
87.053 |
|
C2 |
C5 |
C3 |
87.053 |
|
C2 |
C5 |
C4 |
87.053 |
|
C3 |
C1 |
C4 |
87.053 |
|
C3 |
C5 |
C4 |
87.053 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.555 |
|
C1 |
C2 |
H9 |
116.555 |
|
C1 |
C3 |
H10 |
116.555 |
|
C1 |
C3 |
H11 |
116.555 |
|
C1 |
C4 |
H12 |
116.555 |
|
C1 |
C4 |
H13 |
116.555 |
|
C2 |
C1 |
H6 |
127.323 |
|
C2 |
C5 |
H7 |
127.323 |
|
C3 |
C1 |
H6 |
127.323 |
|
C3 |
C5 |
H7 |
127.323 |
|
C4 |
C1 |
H6 |
127.323 |
|
C4 |
C5 |
H7 |
127.323 |
|
C5 |
C2 |
H8 |
116.555 |
|
C5 |
C2 |
H9 |
116.555 |
|
C5 |
C3 |
H10 |
116.555 |
|
C5 |
C3 |
H11 |
116.555 |
|
C5 |
C4 |
H12 |
116.555 |
|
C5 |
C4 |
H13 |
116.555 |
|
H8 |
C2 |
H9 |
111.588 |
|
H10 |
C3 |
H11 |
111.588 |
|
H12 |
C4 |
H13 |
111.588 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.