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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/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 |
0.9437 |
|
0.0000 |
0.0000 |
0.9437 |
| C2 |
0.0000 |
1.2452 |
0.0000 |
|
1.2012 |
0.3280 |
0.0000 |
| C3 |
1.0783 |
-0.6226 |
0.0000 |
|
-0.8846 |
0.8763 |
0.0000 |
| C4 |
-1.0783 |
-0.6226 |
0.0000 |
|
-0.3166 |
-1.2042 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9437 |
|
0.0000 |
0.0000 |
-0.9437 |
| H6 |
0.0000 |
0.0000 |
2.0496 |
|
0.0000 |
0.0000 |
2.0496 |
| H7 |
0.0000 |
0.0000 |
-2.0496 |
|
0.0000 |
0.0000 |
-2.0496 |
| H8 |
0.9152 |
1.8672 |
0.0000 |
|
1.5602 |
1.3747 |
0.0000 |
| H9 |
-0.9152 |
1.8672 |
0.0000 |
|
2.0424 |
-0.3911 |
0.0000 |
| H10 |
1.1594 |
-1.7262 |
0.0000 |
|
-1.9707 |
0.6638 |
0.0000 |
| H11 |
2.0747 |
-0.1410 |
0.0000 |
|
-0.6825 |
1.9643 |
0.0000 |
| H12 |
-2.0747 |
-0.1410 |
0.0000 |
|
0.4104 |
-2.0386 |
0.0000 |
| H13 |
-1.1594 |
-1.7262 |
0.0000 |
|
-1.3599 |
-1.5732 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5624 |
1.5624 |
1.5624 |
1.8874 |
1.1059 |
2.9933 |
2.2836 |
2.2836 |
2.2836 |
2.2836 |
2.2836 |
2.2836 |
| C2 |
1.5624 |
| 2.1567 |
2.1567 |
1.5624 |
2.3982 |
2.3982 |
1.1066 |
1.1066 |
3.1896 |
2.4951 |
2.4951 |
3.1896 |
| C3 |
1.5624 |
2.1567 |
| 2.1567 |
1.5624 |
2.3982 |
2.3982 |
2.4951 |
3.1896 |
1.1066 |
1.1066 |
3.1896 |
2.4951 |
| C4 |
1.5624 |
2.1567 |
2.1567 |
|
1.5624 |
2.3982 |
2.3982 |
3.1896 |
2.4951 |
2.4951 |
3.1896 |
1.1066 |
1.1066 |
| C5 |
1.8874 |
1.5624 |
1.5624 |
1.5624 |
| 2.9933 |
1.1059 |
2.2836 |
2.2836 |
2.2836 |
2.2836 |
2.2836 |
2.2836 |
| H6 |
1.1059 |
2.3982 |
2.3982 |
2.3982 |
2.9933 |
| 4.0991 |
2.9197 |
2.9197 |
2.9197 |
2.9197 |
2.9197 |
2.9197 |
| H7 |
2.9933 |
2.3982 |
2.3982 |
2.3982 |
1.1059 |
4.0991 |
| 2.9197 |
2.9197 |
2.9197 |
2.9197 |
2.9197 |
2.9197 |
| H8 |
2.2836 |
1.1066 |
2.4951 |
3.1896 |
2.2836 |
2.9197 |
2.9197 |
| 1.8305 |
3.6017 |
2.3189 |
3.6017 |
4.1494 |
| H9 |
2.2836 |
1.1066 |
3.1896 |
2.4951 |
2.2836 |
2.9197 |
2.9197 |
1.8305 |
| 4.1494 |
3.6017 |
2.3189 |
3.6017 |
| H10 |
2.2836 |
3.1896 |
1.1066 |
2.4951 |
2.2836 |
2.9197 |
2.9197 |
3.6017 |
4.1494 |
| 1.8305 |
3.6017 |
2.3189 |
| H11 |
2.2836 |
2.4951 |
1.1066 |
3.1896 |
2.2836 |
2.9197 |
2.9197 |
2.3189 |
3.6017 |
1.8305 |
| 4.1494 |
3.6017 |
| H12 |
2.2836 |
2.4951 |
3.1896 |
1.1066 |
2.2836 |
2.9197 |
2.9197 |
3.6017 |
2.3189 |
3.6017 |
4.1494 |
| 1.8305 |
| H13 |
2.2836 |
3.1896 |
2.4951 |
1.1066 |
2.2836 |
2.9197 |
2.9197 |
4.1494 |
3.6017 |
2.3189 |
3.6017 |
1.8305 |
|
Maximum atom distance is 4.1494Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.316 |
|
C1 |
C3 |
C5 |
74.316 |
|
C1 |
C4 |
C5 |
74.316 |
|
C2 |
C1 |
C3 |
87.292 |
|
C2 |
C1 |
C4 |
87.292 |
|
C2 |
C5 |
C3 |
87.292 |
|
C2 |
C5 |
C4 |
87.292 |
|
C3 |
C1 |
C4 |
87.292 |
|
C3 |
C5 |
C4 |
87.292 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.615 |
|
C1 |
C2 |
H9 |
116.615 |
|
C1 |
C3 |
H10 |
116.616 |
|
C1 |
C3 |
H11 |
116.615 |
|
C1 |
C4 |
H12 |
116.615 |
|
C1 |
C4 |
H13 |
116.616 |
|
C2 |
C1 |
H6 |
127.158 |
|
C2 |
C5 |
H7 |
127.158 |
|
C3 |
C1 |
H6 |
127.158 |
|
C3 |
C5 |
H7 |
127.158 |
|
C4 |
C1 |
H6 |
127.158 |
|
C4 |
C5 |
H7 |
127.158 |
|
C5 |
C2 |
H8 |
116.615 |
|
C5 |
C2 |
H9 |
116.615 |
|
C5 |
C3 |
H10 |
116.616 |
|
C5 |
C3 |
H11 |
116.615 |
|
C5 |
C4 |
H12 |
116.615 |
|
C5 |
C4 |
H13 |
116.616 |
|
H8 |
C2 |
H9 |
111.594 |
|
H10 |
C3 |
H11 |
111.594 |
|
H12 |
C4 |
H13 |
111.594 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.