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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
PBEPBE/Def2TZVPP
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9392 |
|
0.0000 |
0.0000 |
0.9392 |
| C2 |
0.0000 |
1.2414 |
0.0000 |
|
-0.1266 |
1.2350 |
0.0000 |
| C3 |
1.0751 |
-0.6207 |
0.0000 |
|
1.1328 |
-0.5078 |
0.0000 |
| C4 |
-1.0751 |
-0.6207 |
0.0000 |
|
-1.0062 |
-0.7271 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9392 |
|
0.0000 |
0.0000 |
-0.9392 |
| H6 |
0.0000 |
0.0000 |
2.0372 |
|
0.0000 |
0.0000 |
2.0372 |
| H7 |
0.0000 |
0.0000 |
-2.0372 |
|
0.0000 |
0.0000 |
-2.0372 |
| H8 |
0.9106 |
1.8573 |
0.0000 |
|
0.7164 |
1.9405 |
0.0000 |
| H9 |
-0.9106 |
1.8573 |
0.0000 |
|
-1.0952 |
1.7548 |
0.0000 |
| H10 |
1.1532 |
-1.7172 |
0.0000 |
|
1.3224 |
-1.5906 |
0.0000 |
| H11 |
2.0638 |
-0.1401 |
0.0000 |
|
2.0673 |
0.0711 |
0.0000 |
| H12 |
-2.0638 |
-0.1401 |
0.0000 |
|
-2.0387 |
-0.3499 |
0.0000 |
| H13 |
-1.1532 |
-1.7172 |
0.0000 |
|
-0.9721 |
-1.8259 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5567 |
1.5567 |
1.5567 |
1.8784 |
1.0979 |
2.9764 |
2.2718 |
2.2718 |
2.2718 |
2.2718 |
2.2718 |
2.2718 |
| C2 |
1.5567 |
| 2.1502 |
2.1502 |
1.5567 |
2.3856 |
2.3856 |
1.0993 |
1.0993 |
3.1755 |
2.4835 |
2.4835 |
3.1755 |
| C3 |
1.5567 |
2.1502 |
| 2.1502 |
1.5567 |
2.3856 |
2.3856 |
2.4835 |
3.1755 |
1.0993 |
1.0993 |
3.1755 |
2.4835 |
| C4 |
1.5567 |
2.1502 |
2.1502 |
|
1.5567 |
2.3856 |
2.3856 |
3.1755 |
2.4835 |
2.4835 |
3.1755 |
1.0993 |
1.0993 |
| C5 |
1.8784 |
1.5567 |
1.5567 |
1.5567 |
| 2.9764 |
1.0979 |
2.2718 |
2.2718 |
2.2718 |
2.2718 |
2.2718 |
2.2718 |
| H6 |
1.0979 |
2.3856 |
2.3856 |
2.3856 |
2.9764 |
| 4.0743 |
2.9032 |
2.9032 |
2.9032 |
2.9032 |
2.9032 |
2.9032 |
| H7 |
2.9764 |
2.3856 |
2.3856 |
2.3856 |
1.0979 |
4.0743 |
| 2.9032 |
2.9032 |
2.9032 |
2.9032 |
2.9032 |
2.9032 |
| H8 |
2.2718 |
1.0993 |
2.4835 |
3.1755 |
2.2718 |
2.9032 |
2.9032 |
| 1.8211 |
3.5828 |
2.3065 |
3.5828 |
4.1276 |
| H9 |
2.2718 |
1.0993 |
3.1755 |
2.4835 |
2.2718 |
2.9032 |
2.9032 |
1.8211 |
| 4.1276 |
3.5828 |
2.3065 |
3.5828 |
| H10 |
2.2718 |
3.1755 |
1.0993 |
2.4835 |
2.2718 |
2.9032 |
2.9032 |
3.5828 |
4.1276 |
| 1.8211 |
3.5828 |
2.3065 |
| H11 |
2.2718 |
2.4835 |
1.0993 |
3.1755 |
2.2718 |
2.9032 |
2.9032 |
2.3065 |
3.5828 |
1.8211 |
| 4.1276 |
3.5828 |
| H12 |
2.2718 |
2.4835 |
3.1755 |
1.0993 |
2.2718 |
2.9032 |
2.9032 |
3.5828 |
2.3065 |
3.5828 |
4.1276 |
| 1.8211 |
| H13 |
2.2718 |
3.1755 |
2.4835 |
1.0993 |
2.2718 |
2.9032 |
2.9032 |
4.1276 |
3.5828 |
2.3065 |
3.5828 |
1.8211 |
|
Maximum atom distance is 4.1276Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.219 |
|
C1 |
C3 |
C5 |
74.219 |
|
C1 |
C4 |
C5 |
74.219 |
|
C2 |
C1 |
C3 |
87.362 |
|
C2 |
C1 |
C4 |
87.362 |
|
C2 |
C5 |
C3 |
87.362 |
|
C2 |
C5 |
C4 |
87.362 |
|
C3 |
C1 |
C4 |
87.362 |
|
C3 |
C5 |
C4 |
87.362 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.539 |
|
C1 |
C2 |
H9 |
116.539 |
|
C1 |
C3 |
H10 |
116.539 |
|
C1 |
C3 |
H11 |
116.539 |
|
C1 |
C4 |
H12 |
116.539 |
|
C1 |
C4 |
H13 |
116.539 |
|
C2 |
C1 |
H6 |
127.110 |
|
C2 |
C5 |
H7 |
127.110 |
|
C3 |
C1 |
H6 |
127.110 |
|
C3 |
C5 |
H7 |
127.110 |
|
C4 |
C1 |
H6 |
127.110 |
|
C4 |
C5 |
H7 |
127.110 |
|
C5 |
C2 |
H8 |
116.539 |
|
C5 |
C2 |
H9 |
116.539 |
|
C5 |
C3 |
H10 |
116.539 |
|
C5 |
C3 |
H11 |
116.539 |
|
C5 |
C4 |
H12 |
116.539 |
|
C5 |
C4 |
H13 |
116.539 |
|
H8 |
C2 |
H9 |
111.851 |
|
H10 |
C3 |
H11 |
111.851 |
|
H12 |
C4 |
H13 |
111.851 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.