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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
PBE1PBE/6-311G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2921 |
0.0000 |
|
1.2921 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.7833 |
|
0.0000 |
0.0000 |
0.7833 |
| C3 |
1.1190 |
-0.6461 |
0.0000 |
|
-0.6461 |
1.1190 |
0.0000 |
| C4 |
-1.1190 |
-0.6461 |
0.0000 |
|
-0.6461 |
-1.1190 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.7833 |
|
0.0000 |
0.0000 |
-0.7833 |
| H6 |
0.9159 |
1.8757 |
0.0000 |
|
1.8757 |
0.9159 |
0.0000 |
| H7 |
-0.9159 |
1.8757 |
0.0000 |
|
1.8757 |
-0.9159 |
0.0000 |
| H8 |
1.1665 |
-1.7310 |
0.0000 |
|
-1.7310 |
1.1665 |
0.0000 |
| H9 |
2.0823 |
-0.1447 |
0.0000 |
|
-0.1447 |
2.0823 |
0.0000 |
| H10 |
-2.0823 |
-0.1447 |
0.0000 |
|
-0.1447 |
-2.0823 |
0.0000 |
| H11 |
-1.1665 |
-1.7310 |
0.0000 |
|
-1.7310 |
-1.1665 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5110 |
2.2380 |
2.2380 |
1.5110 |
1.0860 |
1.0860 |
3.2403 |
2.5299 |
2.5299 |
3.2403 |
| C2 |
1.5110 |
|
1.5110 |
1.5110 |
1.5666 |
2.2295 |
2.2295 |
2.2295 |
2.2295 |
2.2295 |
2.2295 |
| C3 |
2.2380 |
1.5110 |
| 2.2380 |
1.5110 |
2.5299 |
3.2403 |
1.0860 |
1.0860 |
3.2403 |
2.5299 |
| C4 |
2.2380 |
1.5110 |
2.2380 |
|
1.5110 |
3.2403 |
2.5299 |
2.5299 |
3.2403 |
1.0860 |
1.0860 |
| C5 |
1.5110 |
1.5666 |
1.5110 |
1.5110 |
| 2.2295 |
2.2295 |
2.2295 |
2.2295 |
2.2295 |
2.2295 |
| H6 |
1.0860 |
2.2295 |
2.5299 |
3.2403 |
2.2295 |
| 1.8317 |
3.6154 |
2.3329 |
3.6154 |
4.1647 |
| H7 |
1.0860 |
2.2295 |
3.2403 |
2.5299 |
2.2295 |
1.8317 |
| 4.1647 |
3.6154 |
2.3329 |
3.6154 |
| H8 |
3.2403 |
2.2295 |
1.0860 |
2.5299 |
2.2295 |
3.6154 |
4.1647 |
| 1.8317 |
3.6154 |
2.3329 |
| H9 |
2.5299 |
2.2295 |
1.0860 |
3.2403 |
2.2295 |
2.3329 |
3.6154 |
1.8317 |
| 4.1647 |
3.6154 |
| H10 |
2.5299 |
2.2295 |
3.2403 |
1.0860 |
2.2295 |
3.6154 |
2.3329 |
3.6154 |
4.1647 |
| 1.8317 |
| H11 |
3.2403 |
2.2295 |
2.5299 |
1.0860 |
2.2295 |
4.1647 |
3.6154 |
2.3329 |
3.6154 |
1.8317 |
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Maximum atom distance is 4.1647Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
95.561 |
|
C1 |
C2 |
C4 |
95.561 |
|
C1 |
C2 |
C5 |
58.775 |
|
C1 |
C5 |
C2 |
58.775 |
|
C1 |
C5 |
C3 |
95.561 |
|
C1 |
C5 |
C4 |
95.561 |
|
C2 |
C1 |
C5 |
62.449 |
|
C2 |
C3 |
C5 |
62.449 |
|
C2 |
C4 |
C5 |
62.449 |
|
C3 |
C2 |
C4 |
95.561 |
|
C3 |
C2 |
C5 |
58.775 |
|
C3 |
C5 |
C4 |
95.561 |
|
C4 |
C2 |
C5 |
58.775 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
117.357 |
|
C2 |
C1 |
H7 |
117.357 |
|
C2 |
C3 |
H8 |
117.357 |
|
C2 |
C3 |
H9 |
117.357 |
|
C2 |
C4 |
H10 |
117.357 |
|
C2 |
C4 |
H11 |
117.357 |
|
C5 |
C1 |
H6 |
117.357 |
|
C5 |
C1 |
H7 |
117.357 |
|
C5 |
C3 |
H8 |
117.357 |
|
C5 |
C3 |
H9 |
117.357 |
|
C5 |
C4 |
H10 |
117.357 |
|
C5 |
C4 |
H11 |
117.357 |
|
H6 |
C1 |
H7 |
114.989 |
|
H8 |
C3 |
H9 |
114.989 |
|
H10 |
C4 |
H11 |
114.989 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.