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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 C5H6 (Propellane)
1A1 D3H
1910171554
InChI=1S/C5H6/c1-4-2-5(1,4)3-4/h1-3H2 INChIKey=ZTXSPLGEGCABFL-UHFFFAOYSA-N
HF/6-311G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2919 |
0.0000 |
|
0.0000 |
1.2919 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.7735 |
|
0.0000 |
0.0000 |
0.7735 |
| C3 |
1.1188 |
-0.6460 |
0.0000 |
|
1.1188 |
-0.6460 |
0.0000 |
| C4 |
-1.1188 |
-0.6460 |
0.0000 |
|
-1.1188 |
-0.6460 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.7735 |
|
0.0000 |
0.0000 |
-0.7735 |
| H6 |
0.9070 |
1.8707 |
0.0000 |
|
0.9070 |
1.8707 |
0.0000 |
| H7 |
-0.9070 |
1.8707 |
0.0000 |
|
-0.9070 |
1.8707 |
0.0000 |
| H8 |
1.1666 |
-1.7208 |
0.0000 |
|
1.1666 |
-1.7208 |
0.0000 |
| H9 |
2.0736 |
-0.1499 |
0.0000 |
|
2.0736 |
-0.1499 |
0.0000 |
| H10 |
-2.0736 |
-0.1499 |
0.0000 |
|
-2.0736 |
-0.1499 |
0.0000 |
| H11 |
-1.1666 |
-1.7208 |
0.0000 |
|
-1.1666 |
-1.7208 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5058 |
2.2377 |
2.2377 |
1.5058 |
1.0759 |
1.0759 |
3.2307 |
2.5255 |
2.5255 |
3.2307 |
| C2 |
1.5058 |
|
1.5058 |
1.5058 |
1.5471 |
2.2182 |
2.2182 |
2.2182 |
2.2182 |
2.2182 |
2.2182 |
| C3 |
2.2377 |
1.5058 |
| 2.2377 |
1.5058 |
2.5255 |
3.2307 |
1.0759 |
1.0759 |
3.2307 |
2.5255 |
| C4 |
2.2377 |
1.5058 |
2.2377 |
|
1.5058 |
3.2307 |
2.5255 |
2.5255 |
3.2307 |
1.0759 |
1.0759 |
| C5 |
1.5058 |
1.5471 |
1.5058 |
1.5058 |
| 2.2182 |
2.2182 |
2.2182 |
2.2182 |
2.2182 |
2.2182 |
| H6 |
1.0759 |
2.2182 |
2.5255 |
3.2307 |
2.2182 |
| 1.8140 |
3.6009 |
2.3331 |
3.6009 |
4.1471 |
| H7 |
1.0759 |
2.2182 |
3.2307 |
2.5255 |
2.2182 |
1.8140 |
| 4.1471 |
3.6009 |
2.3331 |
3.6009 |
| H8 |
3.2307 |
2.2182 |
1.0759 |
2.5255 |
2.2182 |
3.6009 |
4.1471 |
| 1.8140 |
3.6009 |
2.3331 |
| H9 |
2.5255 |
2.2182 |
1.0759 |
3.2307 |
2.2182 |
2.3331 |
3.6009 |
1.8140 |
| 4.1471 |
3.6009 |
| H10 |
2.5255 |
2.2182 |
3.2307 |
1.0759 |
2.2182 |
3.6009 |
2.3331 |
3.6009 |
4.1471 |
| 1.8140 |
| H11 |
3.2307 |
2.2182 |
2.5255 |
1.0759 |
2.2182 |
4.1471 |
3.6009 |
2.3331 |
3.6009 |
1.8140 |
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Maximum atom distance is 4.1471Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
95.979 |
|
C1 |
C2 |
C4 |
95.979 |
|
C1 |
C2 |
C5 |
59.089 |
|
C1 |
C5 |
C2 |
59.089 |
|
C1 |
C5 |
C3 |
95.979 |
|
C1 |
C5 |
C4 |
95.979 |
|
C2 |
C1 |
C5 |
61.822 |
|
C2 |
C3 |
C5 |
61.822 |
|
C2 |
C4 |
C5 |
61.822 |
|
C3 |
C2 |
C4 |
95.979 |
|
C3 |
C2 |
C5 |
59.089 |
|
C3 |
C5 |
C4 |
95.979 |
|
C4 |
C2 |
C5 |
59.089 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
117.485 |
|
C2 |
C1 |
H7 |
117.485 |
|
C2 |
C3 |
H8 |
117.484 |
|
C2 |
C3 |
H9 |
117.485 |
|
C2 |
C4 |
H10 |
117.485 |
|
C2 |
C4 |
H11 |
117.484 |
|
C5 |
C1 |
H6 |
117.485 |
|
C5 |
C1 |
H7 |
117.485 |
|
C5 |
C3 |
H8 |
117.484 |
|
C5 |
C3 |
H9 |
117.485 |
|
C5 |
C4 |
H10 |
117.485 |
|
C5 |
C4 |
H11 |
117.484 |
|
H6 |
C1 |
H7 |
114.917 |
|
H8 |
C3 |
H9 |
114.917 |
|
H10 |
C4 |
H11 |
114.917 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.