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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
PBEPBEultrafine/6-31G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2995 |
0.0000 |
|
-0.7306 |
1.0747 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.7954 |
|
0.0000 |
0.0000 |
0.7954 |
| C3 |
1.1254 |
-0.6498 |
0.0000 |
|
1.2960 |
0.0954 |
0.0000 |
| C4 |
-1.1254 |
-0.6498 |
0.0000 |
|
-0.5654 |
-1.1701 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.7954 |
|
0.0000 |
0.0000 |
-0.7954 |
| H6 |
0.9236 |
1.8903 |
0.0000 |
|
-0.2989 |
2.0825 |
0.0000 |
| H7 |
-0.9236 |
1.8903 |
0.0000 |
|
-1.8265 |
1.0440 |
0.0000 |
| H8 |
1.1752 |
-1.7450 |
0.0000 |
|
1.9529 |
-0.7824 |
0.0000 |
| H9 |
2.0988 |
-0.1453 |
0.0000 |
|
1.8174 |
1.0598 |
0.0000 |
| H10 |
-2.0988 |
-0.1453 |
0.0000 |
|
-1.6540 |
-1.3001 |
0.0000 |
| H11 |
-1.1752 |
-1.7450 |
0.0000 |
|
0.0091 |
-2.1038 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5236 |
2.2509 |
2.2509 |
1.5236 |
1.0963 |
1.0963 |
3.2635 |
2.5480 |
2.5480 |
3.2635 |
| C2 |
1.5236 |
|
1.5236 |
1.5236 |
1.5908 |
2.2492 |
2.2492 |
2.2492 |
2.2492 |
2.2492 |
2.2492 |
| C3 |
2.2509 |
1.5236 |
| 2.2509 |
1.5236 |
2.5480 |
3.2635 |
1.0963 |
1.0963 |
3.2635 |
2.5480 |
| C4 |
2.2509 |
1.5236 |
2.2509 |
|
1.5236 |
3.2635 |
2.5480 |
2.5480 |
3.2635 |
1.0963 |
1.0963 |
| C5 |
1.5236 |
1.5908 |
1.5236 |
1.5236 |
| 2.2492 |
2.2492 |
2.2492 |
2.2492 |
2.2492 |
2.2492 |
| H6 |
1.0963 |
2.2492 |
2.5480 |
3.2635 |
2.2492 |
| 1.8472 |
3.6439 |
2.3504 |
3.6439 |
4.1976 |
| H7 |
1.0963 |
2.2492 |
3.2635 |
2.5480 |
2.2492 |
1.8472 |
| 4.1976 |
3.6439 |
2.3504 |
3.6439 |
| H8 |
3.2635 |
2.2492 |
1.0963 |
2.5480 |
2.2492 |
3.6439 |
4.1976 |
| 1.8472 |
3.6439 |
2.3504 |
| H9 |
2.5480 |
2.2492 |
1.0963 |
3.2635 |
2.2492 |
2.3504 |
3.6439 |
1.8472 |
| 4.1976 |
3.6439 |
| H10 |
2.5480 |
2.2492 |
3.2635 |
1.0963 |
2.2492 |
3.6439 |
2.3504 |
3.6439 |
4.1976 |
| 1.8472 |
| H11 |
3.2635 |
2.2492 |
2.5480 |
1.0963 |
2.2492 |
4.1976 |
3.6439 |
2.3504 |
3.6439 |
1.8472 |
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Maximum atom distance is 4.1976Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
95.232 |
|
C1 |
C2 |
C4 |
95.232 |
|
C1 |
C2 |
C5 |
58.530 |
|
C1 |
C5 |
C2 |
58.530 |
|
C1 |
C5 |
C3 |
95.232 |
|
C1 |
C5 |
C4 |
95.232 |
|
C2 |
C1 |
C5 |
62.940 |
|
C2 |
C3 |
C5 |
62.940 |
|
C2 |
C4 |
C5 |
62.940 |
|
C3 |
C2 |
C4 |
95.232 |
|
C3 |
C2 |
C5 |
58.530 |
|
C3 |
C5 |
C4 |
95.232 |
|
C4 |
C2 |
C5 |
58.530 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
117.359 |
|
C2 |
C1 |
H7 |
117.359 |
|
C2 |
C3 |
H8 |
117.359 |
|
C2 |
C3 |
H9 |
117.359 |
|
C2 |
C4 |
H10 |
117.359 |
|
C2 |
C4 |
H11 |
117.359 |
|
C5 |
C1 |
H6 |
117.359 |
|
C5 |
C1 |
H7 |
117.359 |
|
C5 |
C3 |
H8 |
117.359 |
|
C5 |
C3 |
H9 |
117.359 |
|
C5 |
C4 |
H10 |
117.359 |
|
C5 |
C4 |
H11 |
117.359 |
|
H6 |
C1 |
H7 |
114.794 |
|
H8 |
C3 |
H9 |
114.794 |
|
H10 |
C4 |
H11 |
114.794 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.