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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
MP2/6-311G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2935 |
0.0000 |
|
-0.7800 |
1.0319 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.8035 |
|
0.0000 |
0.0000 |
0.8035 |
| C3 |
1.1202 |
-0.6468 |
0.0000 |
|
1.2836 |
0.1595 |
0.0000 |
| C4 |
-1.1202 |
-0.6468 |
0.0000 |
|
-0.5037 |
-1.1914 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.8035 |
|
0.0000 |
0.0000 |
-0.8035 |
| H6 |
0.9204 |
1.8725 |
0.0000 |
|
-0.3949 |
2.0488 |
0.0000 |
| H7 |
-0.9204 |
1.8725 |
0.0000 |
|
-1.8634 |
0.9388 |
0.0000 |
| H8 |
1.1614 |
-1.7334 |
0.0000 |
|
1.9717 |
-0.6824 |
0.0000 |
| H9 |
2.0818 |
-0.1391 |
0.0000 |
|
1.7447 |
1.1443 |
0.0000 |
| H10 |
-2.0818 |
-0.1391 |
0.0000 |
|
-1.5769 |
-1.3664 |
0.0000 |
| H11 |
-1.1614 |
-1.7334 |
0.0000 |
|
0.1187 |
-2.0831 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5228 |
2.2405 |
2.2405 |
1.5228 |
1.0874 |
1.0874 |
3.2421 |
2.5272 |
2.5272 |
3.2421 |
| C2 |
1.5228 |
|
1.5228 |
1.5228 |
1.6070 |
2.2358 |
2.2358 |
2.2358 |
2.2358 |
2.2358 |
2.2358 |
| C3 |
2.2405 |
1.5228 |
| 2.2405 |
1.5228 |
2.5272 |
3.2421 |
1.0874 |
1.0874 |
3.2421 |
2.5272 |
| C4 |
2.2405 |
1.5228 |
2.2405 |
|
1.5228 |
3.2421 |
2.5272 |
2.5272 |
3.2421 |
1.0874 |
1.0874 |
| C5 |
1.5228 |
1.6070 |
1.5228 |
1.5228 |
| 2.2358 |
2.2358 |
2.2358 |
2.2358 |
2.2358 |
2.2358 |
| H6 |
1.0874 |
2.2358 |
2.5272 |
3.2421 |
2.2358 |
| 1.8408 |
3.6139 |
2.3229 |
3.6139 |
4.1637 |
| H7 |
1.0874 |
2.2358 |
3.2421 |
2.5272 |
2.2358 |
1.8408 |
| 4.1637 |
3.6139 |
2.3229 |
3.6139 |
| H8 |
3.2421 |
2.2358 |
1.0874 |
2.5272 |
2.2358 |
3.6139 |
4.1637 |
| 1.8408 |
3.6139 |
2.3229 |
| H9 |
2.5272 |
2.2358 |
1.0874 |
3.2421 |
2.2358 |
2.3229 |
3.6139 |
1.8408 |
| 4.1637 |
3.6139 |
| H10 |
2.5272 |
2.2358 |
3.2421 |
1.0874 |
2.2358 |
3.6139 |
2.3229 |
3.6139 |
4.1637 |
| 1.8408 |
| H11 |
3.2421 |
2.2358 |
2.5272 |
1.0874 |
2.2358 |
4.1637 |
3.6139 |
2.3229 |
3.6139 |
1.8408 |
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Maximum atom distance is 4.1637Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
94.725 |
|
C1 |
C2 |
C4 |
94.725 |
|
C1 |
C2 |
C5 |
58.153 |
|
C1 |
C5 |
C2 |
58.153 |
|
C1 |
C5 |
C3 |
94.725 |
|
C1 |
C5 |
C4 |
94.725 |
|
C2 |
C1 |
C5 |
63.694 |
|
C2 |
C3 |
C5 |
63.694 |
|
C2 |
C4 |
C5 |
63.694 |
|
C3 |
C2 |
C4 |
94.725 |
|
C3 |
C2 |
C5 |
58.153 |
|
C3 |
C5 |
C4 |
94.725 |
|
C4 |
C2 |
C5 |
58.153 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
116.891 |
|
C2 |
C1 |
H7 |
116.891 |
|
C2 |
C3 |
H8 |
116.891 |
|
C2 |
C3 |
H9 |
116.891 |
|
C2 |
C4 |
H10 |
116.891 |
|
C2 |
C4 |
H11 |
116.891 |
|
C5 |
C1 |
H6 |
116.891 |
|
C5 |
C1 |
H7 |
116.891 |
|
C5 |
C3 |
H8 |
116.891 |
|
C5 |
C3 |
H9 |
116.891 |
|
C5 |
C4 |
H10 |
116.891 |
|
C5 |
C4 |
H11 |
116.891 |
|
H6 |
C1 |
H7 |
115.657 |
|
H8 |
C3 |
H9 |
115.657 |
|
H10 |
C4 |
H11 |
115.657 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.