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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
MP3/TZVP
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2939 |
0.0000 |
|
1.1487 |
-0.5954 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.7872 |
|
0.0000 |
0.0000 |
0.7872 |
| C3 |
1.1205 |
-0.6469 |
0.0000 |
|
-0.0587 |
1.2925 |
0.0000 |
| C4 |
-1.1205 |
-0.6469 |
0.0000 |
|
-1.0900 |
-0.6971 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.7872 |
|
0.0000 |
0.0000 |
-0.7872 |
| H6 |
0.9144 |
1.8717 |
0.0000 |
|
2.0825 |
-0.0495 |
0.0000 |
| H7 |
-0.9144 |
1.8717 |
0.0000 |
|
1.2409 |
-1.6731 |
0.0000 |
| H8 |
1.1637 |
-1.7277 |
0.0000 |
|
-0.9984 |
1.8282 |
0.0000 |
| H9 |
2.0781 |
-0.1439 |
0.0000 |
|
0.8285 |
1.9112 |
0.0000 |
| H10 |
-2.0781 |
-0.1439 |
0.0000 |
|
-1.0841 |
-1.7788 |
0.0000 |
| H11 |
-1.1637 |
-1.7277 |
0.0000 |
|
-2.0694 |
-0.2381 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5145 |
2.2410 |
2.2410 |
1.5145 |
1.0816 |
1.0816 |
3.2379 |
2.5270 |
2.5270 |
3.2379 |
| C2 |
1.5145 |
|
1.5145 |
1.5145 |
1.5745 |
2.2269 |
2.2269 |
2.2269 |
2.2269 |
2.2269 |
2.2269 |
| C3 |
2.2410 |
1.5145 |
| 2.2410 |
1.5145 |
2.5270 |
3.2379 |
1.0816 |
1.0816 |
3.2379 |
2.5270 |
| C4 |
2.2410 |
1.5145 |
2.2410 |
|
1.5145 |
3.2379 |
2.5270 |
2.5270 |
3.2379 |
1.0816 |
1.0816 |
| C5 |
1.5145 |
1.5745 |
1.5145 |
1.5145 |
| 2.2269 |
2.2269 |
2.2269 |
2.2269 |
2.2269 |
2.2269 |
| H6 |
1.0816 |
2.2269 |
2.5270 |
3.2379 |
2.2269 |
| 1.8288 |
3.6080 |
2.3274 |
3.6080 |
4.1562 |
| H7 |
1.0816 |
2.2269 |
3.2379 |
2.5270 |
2.2269 |
1.8288 |
| 4.1562 |
3.6080 |
2.3274 |
3.6080 |
| H8 |
3.2379 |
2.2269 |
1.0816 |
2.5270 |
2.2269 |
3.6080 |
4.1562 |
| 1.8288 |
3.6080 |
2.3274 |
| H9 |
2.5270 |
2.2269 |
1.0816 |
3.2379 |
2.2269 |
2.3274 |
3.6080 |
1.8288 |
| 4.1562 |
3.6080 |
| H10 |
2.5270 |
2.2269 |
3.2379 |
1.0816 |
2.2269 |
3.6080 |
2.3274 |
3.6080 |
4.1562 |
| 1.8288 |
| H11 |
3.2379 |
2.2269 |
2.5270 |
1.0816 |
2.2269 |
4.1562 |
3.6080 |
2.3274 |
3.6080 |
1.8288 |
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Maximum atom distance is 4.1562Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
95.436 |
|
C1 |
C2 |
C4 |
95.436 |
|
C1 |
C2 |
C5 |
58.682 |
|
C1 |
C5 |
C2 |
58.682 |
|
C1 |
C5 |
C3 |
95.436 |
|
C1 |
C5 |
C4 |
95.436 |
|
C2 |
C1 |
C5 |
62.635 |
|
C2 |
C3 |
C5 |
62.635 |
|
C2 |
C4 |
C5 |
62.635 |
|
C3 |
C2 |
C4 |
95.436 |
|
C3 |
C2 |
C5 |
58.682 |
|
C3 |
C5 |
C4 |
95.436 |
|
C4 |
C2 |
C5 |
58.682 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
117.152 |
|
C2 |
C1 |
H7 |
117.152 |
|
C2 |
C3 |
H8 |
117.152 |
|
C2 |
C3 |
H9 |
117.152 |
|
C2 |
C4 |
H10 |
117.152 |
|
C2 |
C4 |
H11 |
117.152 |
|
C5 |
C1 |
H6 |
117.152 |
|
C5 |
C1 |
H7 |
117.152 |
|
C5 |
C3 |
H8 |
117.152 |
|
C5 |
C3 |
H9 |
117.152 |
|
C5 |
C4 |
H10 |
117.152 |
|
C5 |
C4 |
H11 |
117.152 |
|
H6 |
C1 |
H7 |
115.424 |
|
H8 |
C3 |
H9 |
115.424 |
|
H10 |
C4 |
H11 |
115.424 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.