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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
B3LYP/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 |
0.9397 |
|
0.0000 |
0.0000 |
0.9397 |
| C2 |
0.0000 |
1.2410 |
0.0000 |
|
0.0301 |
1.2406 |
0.0000 |
| C3 |
1.0747 |
-0.6205 |
0.0000 |
|
1.0594 |
-0.6463 |
0.0000 |
| C4 |
-1.0747 |
-0.6205 |
0.0000 |
|
-1.0894 |
-0.5943 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9397 |
|
0.0000 |
0.0000 |
-0.9397 |
| H6 |
0.0000 |
0.0000 |
2.0308 |
|
0.0000 |
0.0000 |
2.0308 |
| H7 |
0.0000 |
0.0000 |
-2.0308 |
|
0.0000 |
0.0000 |
-2.0308 |
| H8 |
0.9038 |
1.8571 |
0.0000 |
|
0.9485 |
1.8347 |
0.0000 |
| H9 |
-0.9038 |
1.8571 |
0.0000 |
|
-0.8586 |
1.8784 |
0.0000 |
| H10 |
1.1564 |
-1.7113 |
0.0000 |
|
1.1146 |
-1.7388 |
0.0000 |
| H11 |
2.0602 |
-0.1458 |
0.0000 |
|
2.0560 |
-0.1957 |
0.0000 |
| H12 |
-2.0602 |
-0.1458 |
0.0000 |
|
-2.0631 |
-0.0959 |
0.0000 |
| H13 |
-1.1564 |
-1.7113 |
0.0000 |
|
-1.1975 |
-1.6828 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5566 |
1.5566 |
1.5566 |
1.8794 |
1.0911 |
2.9705 |
2.2691 |
2.2691 |
2.2691 |
2.2691 |
2.2691 |
2.2691 |
| C2 |
1.5566 |
| 2.1494 |
2.1494 |
1.5566 |
2.3800 |
2.3800 |
1.0938 |
1.0938 |
3.1706 |
2.4835 |
2.4835 |
3.1706 |
| C3 |
1.5566 |
2.1494 |
| 2.1494 |
1.5566 |
2.3800 |
2.3800 |
2.4835 |
3.1706 |
1.0938 |
1.0938 |
3.1706 |
2.4835 |
| C4 |
1.5566 |
2.1494 |
2.1494 |
|
1.5566 |
2.3800 |
2.3800 |
3.1706 |
2.4835 |
2.4835 |
3.1706 |
1.0938 |
1.0938 |
| C5 |
1.8794 |
1.5566 |
1.5566 |
1.5566 |
| 2.9705 |
1.0911 |
2.2691 |
2.2691 |
2.2691 |
2.2691 |
2.2691 |
2.2691 |
| H6 |
1.0911 |
2.3800 |
2.3800 |
2.3800 |
2.9705 |
| 4.0616 |
2.8965 |
2.8965 |
2.8965 |
2.8965 |
2.8965 |
2.8965 |
| H7 |
2.9705 |
2.3800 |
2.3800 |
2.3800 |
1.0911 |
4.0616 |
| 2.8965 |
2.8965 |
2.8965 |
2.8965 |
2.8965 |
2.8965 |
| H8 |
2.2691 |
1.0938 |
2.4835 |
3.1706 |
2.2691 |
2.8965 |
2.8965 |
| 1.8076 |
3.5773 |
2.3128 |
3.5773 |
4.1204 |
| H9 |
2.2691 |
1.0938 |
3.1706 |
2.4835 |
2.2691 |
2.8965 |
2.8965 |
1.8076 |
| 4.1204 |
3.5773 |
2.3128 |
3.5773 |
| H10 |
2.2691 |
3.1706 |
1.0938 |
2.4835 |
2.2691 |
2.8965 |
2.8965 |
3.5773 |
4.1204 |
| 1.8076 |
3.5773 |
2.3128 |
| H11 |
2.2691 |
2.4835 |
1.0938 |
3.1706 |
2.2691 |
2.8965 |
2.8965 |
2.3128 |
3.5773 |
1.8076 |
| 4.1204 |
3.5773 |
| H12 |
2.2691 |
2.4835 |
3.1706 |
1.0938 |
2.2691 |
2.8965 |
2.8965 |
3.5773 |
2.3128 |
3.5773 |
4.1204 |
| 1.8076 |
| H13 |
2.2691 |
3.1706 |
2.4835 |
1.0938 |
2.2691 |
2.8965 |
2.8965 |
4.1204 |
3.5773 |
2.3128 |
3.5773 |
1.8076 |
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Maximum atom distance is 4.1204Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.267 |
|
C1 |
C3 |
C5 |
74.267 |
|
C1 |
C4 |
C5 |
74.267 |
|
C2 |
C1 |
C3 |
87.327 |
|
C2 |
C1 |
C4 |
87.327 |
|
C2 |
C5 |
C3 |
87.327 |
|
C2 |
C5 |
C4 |
87.327 |
|
C3 |
C1 |
C4 |
87.327 |
|
C3 |
C5 |
C4 |
87.327 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.682 |
|
C1 |
C2 |
H9 |
116.682 |
|
C1 |
C3 |
H10 |
116.682 |
|
C1 |
C3 |
H11 |
116.682 |
|
C1 |
C4 |
H12 |
116.682 |
|
C1 |
C4 |
H13 |
116.682 |
|
C2 |
C1 |
H6 |
127.134 |
|
C2 |
C5 |
H7 |
127.134 |
|
C3 |
C1 |
H6 |
127.134 |
|
C3 |
C5 |
H7 |
127.134 |
|
C4 |
C1 |
H6 |
127.134 |
|
C4 |
C5 |
H7 |
127.134 |
|
C5 |
C2 |
H8 |
116.682 |
|
C5 |
C2 |
H9 |
116.682 |
|
C5 |
C3 |
H10 |
116.682 |
|
C5 |
C3 |
H11 |
116.682 |
|
C5 |
C4 |
H12 |
116.682 |
|
C5 |
C4 |
H13 |
116.682 |
|
H8 |
C2 |
H9 |
111.438 |
|
H10 |
C3 |
H11 |
111.438 |
|
H12 |
C4 |
H13 |
111.438 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.