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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
B97D3/3-21G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9629 |
|
0.0000 |
0.0000 |
0.9629 |
| C2 |
0.0000 |
1.2610 |
0.0000 |
|
0.0000 |
1.2610 |
0.0000 |
| C3 |
1.0920 |
-0.6305 |
0.0000 |
|
1.0920 |
-0.6305 |
0.0000 |
| C4 |
-1.0920 |
-0.6305 |
0.0000 |
|
-1.0920 |
-0.6305 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9629 |
|
0.0000 |
0.0000 |
-0.9629 |
| H6 |
0.0000 |
0.0000 |
2.0534 |
|
0.0000 |
0.0000 |
2.0534 |
| H7 |
0.0000 |
0.0000 |
-2.0534 |
|
0.0000 |
0.0000 |
-2.0534 |
| H8 |
0.9156 |
1.8662 |
0.0000 |
|
0.9156 |
1.8662 |
0.0000 |
| H9 |
-0.9156 |
1.8662 |
0.0000 |
|
-0.9156 |
1.8662 |
0.0000 |
| H10 |
1.1584 |
-1.7260 |
0.0000 |
|
1.1584 |
-1.7260 |
0.0000 |
| H11 |
2.0739 |
-0.1402 |
0.0000 |
|
2.0739 |
-0.1402 |
0.0000 |
| H12 |
-2.0739 |
-0.1402 |
0.0000 |
|
-2.0739 |
-0.1402 |
0.0000 |
| H13 |
-1.1584 |
-1.7260 |
0.0000 |
|
-1.1584 |
-1.7260 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5866 |
1.5866 |
1.5866 |
1.9258 |
1.0905 |
3.0163 |
2.2909 |
2.2909 |
2.2909 |
2.2909 |
2.2909 |
2.2909 |
| C2 |
1.5866 |
| 2.1841 |
2.1841 |
1.5866 |
2.4097 |
2.4097 |
1.0975 |
1.0975 |
3.2037 |
2.5029 |
2.5029 |
3.2037 |
| C3 |
1.5866 |
2.1841 |
| 2.1841 |
1.5866 |
2.4097 |
2.4097 |
2.5029 |
3.2037 |
1.0975 |
1.0975 |
3.2037 |
2.5029 |
| C4 |
1.5866 |
2.1841 |
2.1841 |
|
1.5866 |
2.4097 |
2.4097 |
3.2037 |
2.5029 |
2.5029 |
3.2037 |
1.0975 |
1.0975 |
| C5 |
1.9258 |
1.5866 |
1.5866 |
1.5866 |
| 3.0163 |
1.0905 |
2.2909 |
2.2909 |
2.2909 |
2.2909 |
2.2909 |
2.2909 |
| H6 |
1.0905 |
2.4097 |
2.4097 |
2.4097 |
3.0163 |
| 4.1068 |
2.9219 |
2.9219 |
2.9219 |
2.9219 |
2.9219 |
2.9219 |
| H7 |
3.0163 |
2.4097 |
2.4097 |
2.4097 |
1.0905 |
4.1068 |
| 2.9219 |
2.9219 |
2.9219 |
2.9219 |
2.9219 |
2.9219 |
| H8 |
2.2909 |
1.0975 |
2.5029 |
3.2037 |
2.2909 |
2.9219 |
2.9219 |
| 1.8312 |
3.6004 |
2.3167 |
3.6004 |
4.1479 |
| H9 |
2.2909 |
1.0975 |
3.2037 |
2.5029 |
2.2909 |
2.9219 |
2.9219 |
1.8312 |
| 4.1479 |
3.6004 |
2.3167 |
3.6004 |
| H10 |
2.2909 |
3.2037 |
1.0975 |
2.5029 |
2.2909 |
2.9219 |
2.9219 |
3.6004 |
4.1479 |
| 1.8312 |
3.6004 |
2.3167 |
| H11 |
2.2909 |
2.5029 |
1.0975 |
3.2037 |
2.2909 |
2.9219 |
2.9219 |
2.3167 |
3.6004 |
1.8312 |
| 4.1479 |
3.6004 |
| H12 |
2.2909 |
2.5029 |
3.2037 |
1.0975 |
2.2909 |
2.9219 |
2.9219 |
3.6004 |
2.3167 |
3.6004 |
4.1479 |
| 1.8312 |
| H13 |
2.2909 |
3.2037 |
2.5029 |
1.0975 |
2.2909 |
2.9219 |
2.9219 |
4.1479 |
3.6004 |
2.3167 |
3.6004 |
1.8312 |
|
Maximum atom distance is 4.1479Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.733 |
|
C1 |
C3 |
C5 |
74.733 |
|
C1 |
C4 |
C5 |
74.733 |
|
C2 |
C1 |
C3 |
86.990 |
|
C2 |
C1 |
C4 |
86.990 |
|
C2 |
C5 |
C3 |
86.990 |
|
C2 |
C5 |
C4 |
86.990 |
|
C3 |
C1 |
C4 |
86.990 |
|
C3 |
C5 |
C4 |
86.990 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
115.993 |
|
C1 |
C2 |
H9 |
115.993 |
|
C1 |
C3 |
H10 |
115.993 |
|
C1 |
C3 |
H11 |
115.993 |
|
C1 |
C4 |
H12 |
115.993 |
|
C1 |
C4 |
H13 |
115.993 |
|
C2 |
C1 |
H6 |
127.367 |
|
C2 |
C5 |
H7 |
127.367 |
|
C3 |
C1 |
H6 |
127.367 |
|
C3 |
C5 |
H7 |
127.367 |
|
C4 |
C1 |
H6 |
127.367 |
|
C4 |
C5 |
H7 |
127.367 |
|
C5 |
C2 |
H8 |
115.993 |
|
C5 |
C2 |
H9 |
115.993 |
|
C5 |
C3 |
H10 |
115.993 |
|
C5 |
C3 |
H11 |
115.993 |
|
C5 |
C4 |
H12 |
115.993 |
|
C5 |
C4 |
H13 |
115.993 |
|
H8 |
C2 |
H9 |
113.070 |
|
H10 |
C3 |
H11 |
113.070 |
|
H12 |
C4 |
H13 |
113.070 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.