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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/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 |
0.9410 |
|
0.0000 |
0.0000 |
0.9410 |
| C2 |
0.0000 |
1.2430 |
0.0000 |
|
-0.3873 |
1.1811 |
0.0000 |
| C3 |
1.0765 |
-0.6215 |
0.0000 |
|
1.2165 |
-0.2551 |
0.0000 |
| C4 |
-1.0765 |
-0.6215 |
0.0000 |
|
-0.8292 |
-0.9260 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9410 |
|
0.0000 |
0.0000 |
-0.9410 |
| H6 |
0.0000 |
0.0000 |
2.0409 |
|
0.0000 |
0.0000 |
2.0409 |
| H7 |
0.0000 |
0.0000 |
-2.0409 |
|
0.0000 |
0.0000 |
-2.0409 |
| H8 |
0.9121 |
1.8618 |
0.0000 |
|
0.2866 |
2.0533 |
0.0000 |
| H9 |
-0.9121 |
1.8618 |
0.0000 |
|
-1.4469 |
1.4848 |
0.0000 |
| H10 |
1.1563 |
-1.7208 |
0.0000 |
|
1.6349 |
-1.2748 |
0.0000 |
| H11 |
2.0684 |
-0.1409 |
0.0000 |
|
2.0093 |
0.5106 |
0.0000 |
| H12 |
-2.0684 |
-0.1409 |
0.0000 |
|
-1.9215 |
-0.7785 |
0.0000 |
| H13 |
-1.1563 |
-1.7208 |
0.0000 |
|
-0.5625 |
-1.9954 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5590 |
1.5590 |
1.5590 |
1.8820 |
1.0999 |
2.9819 |
2.2768 |
2.2768 |
2.2768 |
2.2768 |
2.2768 |
2.2768 |
| C2 |
1.5590 |
| 2.1529 |
2.1529 |
1.5590 |
2.3896 |
2.3896 |
1.1022 |
1.1022 |
3.1814 |
2.4887 |
2.4887 |
3.1814 |
| C3 |
1.5590 |
2.1529 |
| 2.1529 |
1.5590 |
2.3896 |
2.3896 |
2.4887 |
3.1814 |
1.1022 |
1.1022 |
3.1814 |
2.4887 |
| C4 |
1.5590 |
2.1529 |
2.1529 |
|
1.5590 |
2.3896 |
2.3896 |
3.1814 |
2.4887 |
2.4887 |
3.1814 |
1.1022 |
1.1022 |
| C5 |
1.8820 |
1.5590 |
1.5590 |
1.5590 |
| 2.9819 |
1.0999 |
2.2768 |
2.2768 |
2.2768 |
2.2768 |
2.2768 |
2.2768 |
| H6 |
1.0999 |
2.3896 |
2.3896 |
2.3896 |
2.9819 |
| 4.0818 |
2.9092 |
2.9092 |
2.9092 |
2.9092 |
2.9092 |
2.9092 |
| H7 |
2.9819 |
2.3896 |
2.3896 |
2.3896 |
1.0999 |
4.0818 |
| 2.9092 |
2.9092 |
2.9092 |
2.9092 |
2.9092 |
2.9092 |
| H8 |
2.2768 |
1.1022 |
2.4887 |
3.1814 |
2.2768 |
2.9092 |
2.9092 |
| 1.8243 |
3.5909 |
2.3125 |
3.5909 |
4.1368 |
| H9 |
2.2768 |
1.1022 |
3.1814 |
2.4887 |
2.2768 |
2.9092 |
2.9092 |
1.8243 |
| 4.1368 |
3.5909 |
2.3125 |
3.5909 |
| H10 |
2.2768 |
3.1814 |
1.1022 |
2.4887 |
2.2768 |
2.9092 |
2.9092 |
3.5909 |
4.1368 |
| 1.8243 |
3.5909 |
2.3125 |
| H11 |
2.2768 |
2.4887 |
1.1022 |
3.1814 |
2.2768 |
2.9092 |
2.9092 |
2.3125 |
3.5909 |
1.8243 |
| 4.1368 |
3.5909 |
| H12 |
2.2768 |
2.4887 |
3.1814 |
1.1022 |
2.2768 |
2.9092 |
2.9092 |
3.5909 |
2.3125 |
3.5909 |
4.1368 |
| 1.8243 |
| H13 |
2.2768 |
3.1814 |
2.4887 |
1.1022 |
2.2768 |
2.9092 |
2.9092 |
4.1368 |
3.5909 |
2.3125 |
3.5909 |
1.8243 |
|
Maximum atom distance is 4.1368Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.256 |
|
C1 |
C3 |
C5 |
74.256 |
|
C1 |
C4 |
C5 |
74.256 |
|
C2 |
C1 |
C3 |
87.335 |
|
C2 |
C1 |
C4 |
87.335 |
|
C2 |
C5 |
C3 |
87.335 |
|
C2 |
C5 |
C4 |
87.335 |
|
C3 |
C1 |
C4 |
87.335 |
|
C3 |
C5 |
C4 |
87.335 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.589 |
|
C1 |
C2 |
H9 |
116.589 |
|
C1 |
C3 |
H10 |
116.589 |
|
C1 |
C3 |
H11 |
116.589 |
|
C1 |
C4 |
H12 |
116.589 |
|
C1 |
C4 |
H13 |
116.589 |
|
C2 |
C1 |
H6 |
127.128 |
|
C2 |
C5 |
H7 |
127.128 |
|
C3 |
C1 |
H6 |
127.128 |
|
C3 |
C5 |
H7 |
127.128 |
|
C4 |
C1 |
H6 |
127.128 |
|
C4 |
C5 |
H7 |
127.128 |
|
C5 |
C2 |
H8 |
116.589 |
|
C5 |
C2 |
H9 |
116.589 |
|
C5 |
C3 |
H10 |
116.589 |
|
C5 |
C3 |
H11 |
116.589 |
|
C5 |
C4 |
H12 |
116.589 |
|
C5 |
C4 |
H13 |
116.589 |
|
H8 |
C2 |
H9 |
111.697 |
|
H10 |
C3 |
H11 |
111.697 |
|
H12 |
C4 |
H13 |
111.697 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.