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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
PBE1PBE/3-21G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9571 |
|
0.0000 |
0.0000 |
0.9571 |
| C2 |
0.0000 |
1.2507 |
0.0000 |
|
-0.4285 |
1.1750 |
0.0000 |
| C3 |
1.0831 |
-0.6254 |
0.0000 |
|
1.2318 |
-0.2164 |
0.0000 |
| C4 |
-1.0831 |
-0.6254 |
0.0000 |
|
-0.8033 |
-0.9586 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9571 |
|
0.0000 |
0.0000 |
-0.9571 |
| H6 |
0.0000 |
0.0000 |
2.0433 |
|
0.0000 |
0.0000 |
2.0433 |
| H7 |
0.0000 |
0.0000 |
-2.0433 |
|
0.0000 |
0.0000 |
-2.0433 |
| H8 |
0.9124 |
1.8542 |
0.0000 |
|
0.2219 |
2.0545 |
0.0000 |
| H9 |
-0.9124 |
1.8542 |
0.0000 |
|
-1.4924 |
1.4294 |
0.0000 |
| H10 |
1.1496 |
-1.7172 |
0.0000 |
|
1.6684 |
-1.2194 |
0.0000 |
| H11 |
2.0620 |
-0.1370 |
0.0000 |
|
1.9841 |
0.5778 |
0.0000 |
| H12 |
-2.0620 |
-0.1370 |
0.0000 |
|
-1.8902 |
-0.8351 |
0.0000 |
| H13 |
-1.1496 |
-1.7172 |
0.0000 |
|
-0.4916 |
-2.0072 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5749 |
1.5749 |
1.5749 |
1.9142 |
1.0862 |
3.0005 |
2.2774 |
2.2774 |
2.2774 |
2.2774 |
2.2774 |
2.2774 |
| C2 |
1.5749 |
| 2.1663 |
2.1663 |
1.5749 |
2.3957 |
2.3957 |
1.0939 |
1.0939 |
3.1828 |
2.4854 |
2.4854 |
3.1828 |
| C3 |
1.5749 |
2.1663 |
| 2.1663 |
1.5749 |
2.3957 |
2.3957 |
2.4854 |
3.1828 |
1.0939 |
1.0939 |
3.1828 |
2.4854 |
| C4 |
1.5749 |
2.1663 |
2.1663 |
|
1.5749 |
2.3957 |
2.3957 |
3.1828 |
2.4854 |
2.4854 |
3.1828 |
1.0939 |
1.0939 |
| C5 |
1.9142 |
1.5749 |
1.5749 |
1.5749 |
| 3.0005 |
1.0862 |
2.2774 |
2.2774 |
2.2774 |
2.2774 |
2.2774 |
2.2774 |
| H6 |
1.0862 |
2.3957 |
2.3957 |
2.3957 |
3.0005 |
| 4.0867 |
2.9061 |
2.9061 |
2.9061 |
2.9061 |
2.9061 |
2.9061 |
| H7 |
3.0005 |
2.3957 |
2.3957 |
2.3957 |
1.0862 |
4.0867 |
| 2.9061 |
2.9061 |
2.9061 |
2.9061 |
2.9061 |
2.9061 |
| H8 |
2.2774 |
1.0939 |
2.4854 |
3.1828 |
2.2774 |
2.9061 |
2.9061 |
| 1.8247 |
3.5793 |
2.2992 |
3.5793 |
4.1239 |
| H9 |
2.2774 |
1.0939 |
3.1828 |
2.4854 |
2.2774 |
2.9061 |
2.9061 |
1.8247 |
| 4.1239 |
3.5793 |
2.2992 |
3.5793 |
| H10 |
2.2774 |
3.1828 |
1.0939 |
2.4854 |
2.2774 |
2.9061 |
2.9061 |
3.5793 |
4.1239 |
| 1.8247 |
3.5793 |
2.2992 |
| H11 |
2.2774 |
2.4854 |
1.0939 |
3.1828 |
2.2774 |
2.9061 |
2.9061 |
2.2992 |
3.5793 |
1.8247 |
| 4.1239 |
3.5793 |
| H12 |
2.2774 |
2.4854 |
3.1828 |
1.0939 |
2.2774 |
2.9061 |
2.9061 |
3.5793 |
2.2992 |
3.5793 |
4.1239 |
| 1.8247 |
| H13 |
2.2774 |
3.1828 |
2.4854 |
1.0939 |
2.2774 |
2.9061 |
2.9061 |
4.1239 |
3.5793 |
2.2992 |
3.5793 |
1.8247 |
|
Maximum atom distance is 4.1239Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.851 |
|
C1 |
C3 |
C5 |
74.851 |
|
C1 |
C4 |
C5 |
74.851 |
|
C2 |
C1 |
C3 |
86.904 |
|
C2 |
C1 |
C4 |
86.904 |
|
C2 |
C5 |
C3 |
86.904 |
|
C2 |
C5 |
C4 |
86.904 |
|
C3 |
C1 |
C4 |
86.904 |
|
C3 |
C5 |
C4 |
86.904 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.984 |
|
C1 |
C2 |
H9 |
115.984 |
|
C1 |
C3 |
H10 |
115.983 |
|
C1 |
C3 |
H11 |
115.984 |
|
C1 |
C4 |
H12 |
115.984 |
|
C1 |
C4 |
H13 |
115.983 |
|
C2 |
C1 |
H6 |
127.426 |
|
C2 |
C5 |
H7 |
127.426 |
|
C3 |
C1 |
H6 |
127.426 |
|
C3 |
C5 |
H7 |
127.426 |
|
C4 |
C1 |
H6 |
127.426 |
|
C4 |
C5 |
H7 |
127.426 |
|
C5 |
C2 |
H8 |
115.984 |
|
C5 |
C2 |
H9 |
115.984 |
|
C5 |
C3 |
H10 |
115.983 |
|
C5 |
C3 |
H11 |
115.984 |
|
C5 |
C4 |
H12 |
115.984 |
|
C5 |
C4 |
H13 |
115.983 |
|
H8 |
C2 |
H9 |
113.035 |
|
H10 |
C3 |
H11 |
113.035 |
|
H12 |
C4 |
H13 |
113.035 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.