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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
CCSD(T)=FULL/aug-cc-pVDZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9517 |
|
0.0000 |
0.0000 |
0.9517 |
| C2 |
0.0000 |
1.2487 |
0.0000 |
|
1.2487 |
0.0000 |
0.0000 |
| C3 |
1.0814 |
-0.6243 |
0.0000 |
|
-0.6243 |
1.0814 |
0.0000 |
| C4 |
-1.0814 |
-0.6243 |
0.0000 |
|
-0.6243 |
-1.0814 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9517 |
|
0.0000 |
0.0000 |
-0.9517 |
| H6 |
0.0000 |
0.0000 |
2.0531 |
|
0.0000 |
0.0000 |
2.0531 |
| H7 |
0.0000 |
0.0000 |
-2.0531 |
|
0.0000 |
0.0000 |
-2.0531 |
| H8 |
0.9143 |
1.8674 |
0.0000 |
|
1.8674 |
0.9143 |
0.0000 |
| H9 |
-0.9143 |
1.8674 |
0.0000 |
|
1.8674 |
-0.9143 |
0.0000 |
| H10 |
1.1600 |
-1.7255 |
0.0000 |
|
-1.7255 |
1.1600 |
0.0000 |
| H11 |
2.0744 |
-0.1419 |
0.0000 |
|
-0.1419 |
2.0744 |
0.0000 |
| H12 |
-2.0744 |
-0.1419 |
0.0000 |
|
-0.1419 |
-2.0744 |
0.0000 |
| H13 |
-1.1600 |
-1.7255 |
0.0000 |
|
-1.7255 |
-1.1600 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5700 |
1.5700 |
1.5700 |
1.9033 |
1.1014 |
3.0047 |
2.2867 |
2.2867 |
2.2867 |
2.2867 |
2.2867 |
2.2867 |
| C2 |
1.5700 |
| 2.1628 |
2.1628 |
1.5700 |
2.4030 |
2.4030 |
1.1040 |
1.1040 |
3.1924 |
2.4973 |
2.4973 |
3.1924 |
| C3 |
1.5700 |
2.1628 |
| 2.1628 |
1.5700 |
2.4030 |
2.4030 |
2.4973 |
3.1924 |
1.1040 |
1.1040 |
3.1924 |
2.4973 |
| C4 |
1.5700 |
2.1628 |
2.1628 |
|
1.5700 |
2.4030 |
2.4030 |
3.1924 |
2.4973 |
2.4973 |
3.1924 |
1.1040 |
1.1040 |
| C5 |
1.9033 |
1.5700 |
1.5700 |
1.5700 |
| 3.0047 |
1.1014 |
2.2867 |
2.2867 |
2.2867 |
2.2867 |
2.2867 |
2.2867 |
| H6 |
1.1014 |
2.4030 |
2.4030 |
2.4030 |
3.0047 |
| 4.1062 |
2.9220 |
2.9220 |
2.9220 |
2.9220 |
2.9220 |
2.9220 |
| H7 |
3.0047 |
2.4030 |
2.4030 |
2.4030 |
1.1014 |
4.1062 |
| 2.9220 |
2.9220 |
2.9220 |
2.9220 |
2.9220 |
2.9220 |
| H8 |
2.2867 |
1.1040 |
2.4973 |
3.1924 |
2.2867 |
2.9220 |
2.9220 |
| 1.8287 |
3.6013 |
2.3201 |
3.6013 |
4.1488 |
| H9 |
2.2867 |
1.1040 |
3.1924 |
2.4973 |
2.2867 |
2.9220 |
2.9220 |
1.8287 |
| 4.1488 |
3.6013 |
2.3201 |
3.6013 |
| H10 |
2.2867 |
3.1924 |
1.1040 |
2.4973 |
2.2867 |
2.9220 |
2.9220 |
3.6013 |
4.1488 |
| 1.8287 |
3.6013 |
2.3201 |
| H11 |
2.2867 |
2.4973 |
1.1040 |
3.1924 |
2.2867 |
2.9220 |
2.9220 |
2.3201 |
3.6013 |
1.8287 |
| 4.1488 |
3.6013 |
| H12 |
2.2867 |
2.4973 |
3.1924 |
1.1040 |
2.2867 |
2.9220 |
2.9220 |
3.6013 |
2.3201 |
3.6013 |
4.1488 |
| 1.8287 |
| H13 |
2.2867 |
3.1924 |
2.4973 |
1.1040 |
2.2867 |
2.9220 |
2.9220 |
4.1488 |
3.6013 |
2.3201 |
3.6013 |
1.8287 |
|
Maximum atom distance is 4.1488Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.625 |
|
C1 |
C3 |
C5 |
74.624 |
|
C1 |
C4 |
C5 |
74.624 |
|
C2 |
C1 |
C3 |
87.068 |
|
C2 |
C1 |
C4 |
87.068 |
|
C2 |
C5 |
C3 |
87.068 |
|
C2 |
C5 |
C4 |
87.068 |
|
C3 |
C1 |
C4 |
87.069 |
|
C3 |
C5 |
C4 |
87.069 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.471 |
|
C1 |
C2 |
H9 |
116.471 |
|
C1 |
C3 |
H10 |
116.471 |
|
C1 |
C3 |
H11 |
116.471 |
|
C1 |
C4 |
H12 |
116.471 |
|
C1 |
C4 |
H13 |
116.471 |
|
C2 |
C1 |
H6 |
127.312 |
|
C2 |
C5 |
H7 |
127.312 |
|
C3 |
C1 |
H6 |
127.312 |
|
C3 |
C5 |
H7 |
127.312 |
|
C4 |
C1 |
H6 |
127.312 |
|
C4 |
C5 |
H7 |
127.312 |
|
C5 |
C2 |
H8 |
116.471 |
|
C5 |
C2 |
H9 |
116.471 |
|
C5 |
C3 |
H10 |
116.471 |
|
C5 |
C3 |
H11 |
116.471 |
|
C5 |
C4 |
H12 |
116.471 |
|
C5 |
C4 |
H13 |
116.471 |
|
H8 |
C2 |
H9 |
111.828 |
|
H10 |
C3 |
H11 |
111.828 |
|
H12 |
C4 |
H13 |
111.828 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.