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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/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 |
0.9369 |
|
0.0000 |
0.0000 |
0.9369 |
| C2 |
0.0000 |
1.2352 |
0.0000 |
|
1.2262 |
-0.1489 |
0.0000 |
| C3 |
1.0697 |
-0.6176 |
0.0000 |
|
-0.4841 |
1.1364 |
0.0000 |
| C4 |
-1.0697 |
-0.6176 |
0.0000 |
|
-0.7421 |
-0.9874 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.9369 |
|
0.0000 |
0.0000 |
-0.9369 |
| H6 |
0.0000 |
0.0000 |
2.0345 |
|
0.0000 |
0.0000 |
2.0345 |
| H7 |
0.0000 |
0.0000 |
-2.0345 |
|
0.0000 |
0.0000 |
-2.0345 |
| H8 |
0.9088 |
1.8531 |
0.0000 |
|
1.9491 |
0.6788 |
0.0000 |
| H9 |
-0.9088 |
1.8531 |
0.0000 |
|
1.7300 |
-1.1256 |
0.0000 |
| H10 |
1.1504 |
-1.7136 |
0.0000 |
|
-1.5624 |
1.3486 |
0.0000 |
| H11 |
2.0592 |
-0.1395 |
0.0000 |
|
0.1098 |
2.0610 |
0.0000 |
| H12 |
-2.0592 |
-0.1395 |
0.0000 |
|
-0.3867 |
-2.0274 |
0.0000 |
| H13 |
-1.1504 |
-1.7136 |
0.0000 |
|
-1.8398 |
-0.9354 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5503 |
1.5503 |
1.5503 |
1.8738 |
1.0976 |
2.9714 |
2.2666 |
2.2666 |
2.2666 |
2.2666 |
2.2666 |
2.2666 |
| C2 |
1.5503 |
| 2.1394 |
2.1394 |
1.5503 |
2.3801 |
2.3801 |
1.0990 |
1.0990 |
3.1653 |
2.4759 |
2.4759 |
3.1653 |
| C3 |
1.5503 |
2.1394 |
| 2.1394 |
1.5503 |
2.3801 |
2.3801 |
2.4759 |
3.1653 |
1.0990 |
1.0990 |
3.1653 |
2.4759 |
| C4 |
1.5503 |
2.1394 |
2.1394 |
|
1.5503 |
2.3801 |
2.3801 |
3.1653 |
2.4759 |
2.4759 |
3.1653 |
1.0990 |
1.0990 |
| C5 |
1.8738 |
1.5503 |
1.5503 |
1.5503 |
| 2.9714 |
1.0976 |
2.2666 |
2.2666 |
2.2666 |
2.2666 |
2.2666 |
2.2666 |
| H6 |
1.0976 |
2.3801 |
2.3801 |
2.3801 |
2.9714 |
| 4.0690 |
2.8981 |
2.8981 |
2.8981 |
2.8981 |
2.8981 |
2.8981 |
| H7 |
2.9714 |
2.3801 |
2.3801 |
2.3801 |
1.0976 |
4.0690 |
| 2.8981 |
2.8981 |
2.8981 |
2.8981 |
2.8981 |
2.8981 |
| H8 |
2.2666 |
1.0990 |
2.4759 |
3.1653 |
2.2666 |
2.8981 |
2.8981 |
| 1.8177 |
3.5748 |
2.3008 |
3.5748 |
4.1184 |
| H9 |
2.2666 |
1.0990 |
3.1653 |
2.4759 |
2.2666 |
2.8981 |
2.8981 |
1.8177 |
| 4.1184 |
3.5748 |
2.3008 |
3.5748 |
| H10 |
2.2666 |
3.1653 |
1.0990 |
2.4759 |
2.2666 |
2.8981 |
2.8981 |
3.5748 |
4.1184 |
| 1.8177 |
3.5748 |
2.3008 |
| H11 |
2.2666 |
2.4759 |
1.0990 |
3.1653 |
2.2666 |
2.8981 |
2.8981 |
2.3008 |
3.5748 |
1.8177 |
| 4.1184 |
3.5748 |
| H12 |
2.2666 |
2.4759 |
3.1653 |
1.0990 |
2.2666 |
2.8981 |
2.8981 |
3.5748 |
2.3008 |
3.5748 |
4.1184 |
| 1.8177 |
| H13 |
2.2666 |
3.1653 |
2.4759 |
1.0990 |
2.2666 |
2.8981 |
2.8981 |
4.1184 |
3.5748 |
2.3008 |
3.5748 |
1.8177 |
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Maximum atom distance is 4.1184Å
between atoms H11 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
74.359 |
|
C1 |
C3 |
C5 |
74.359 |
|
C1 |
C4 |
C5 |
74.359 |
|
C2 |
C1 |
C3 |
87.261 |
|
C2 |
C1 |
C4 |
87.261 |
|
C2 |
C5 |
C3 |
87.261 |
|
C2 |
C5 |
C4 |
87.261 |
|
C3 |
C1 |
C4 |
87.261 |
|
C3 |
C5 |
C4 |
87.261 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.612 |
|
C1 |
C2 |
H9 |
116.612 |
|
C1 |
C3 |
H10 |
116.612 |
|
C1 |
C3 |
H11 |
116.612 |
|
C1 |
C4 |
H12 |
116.612 |
|
C1 |
C4 |
H13 |
116.612 |
|
C2 |
C1 |
H6 |
127.180 |
|
C2 |
C5 |
H7 |
127.180 |
|
C3 |
C1 |
H6 |
127.180 |
|
C3 |
C5 |
H7 |
127.180 |
|
C4 |
C1 |
H6 |
127.180 |
|
C4 |
C5 |
H7 |
127.180 |
|
C5 |
C2 |
H8 |
116.612 |
|
C5 |
C2 |
H9 |
116.612 |
|
C5 |
C3 |
H10 |
116.612 |
|
C5 |
C3 |
H11 |
116.612 |
|
C5 |
C4 |
H12 |
116.612 |
|
C5 |
C4 |
H13 |
116.612 |
|
H8 |
C2 |
H9 |
111.581 |
|
H10 |
C3 |
H11 |
111.581 |
|
H12 |
C4 |
H13 |
111.581 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.