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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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Geometry for C5H6 (Propellane)
1A1 D3H
1910171554
InChI=1S/C5H6/c1-4-2-5(1,4)3-4/h1-3H2 INChIKey=ZTXSPLGEGCABFL-UHFFFAOYSA-N
B2PLYP=FULLultrafine/cc-pVTZ
Point group is D3h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
1.2929 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.7883 |
C3 |
1.1197 |
-0.6464 |
0.0000 |
C4 |
-1.1197 |
-0.6464 |
0.0000 |
C5 |
0.0000 |
0.0000 |
-0.7883 |
H6 |
0.9129 |
1.8697 |
0.0000 |
H7 |
-0.9129 |
1.8697 |
0.0000 |
H8 |
1.1628 |
-1.7254 |
0.0000 |
H9 |
2.0756 |
-0.1443 |
0.0000 |
H10 |
-2.0756 |
-0.1443 |
0.0000 |
H11 |
-1.1628 |
-1.7254 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5142 |
2.2393 |
2.2393 |
1.5142 |
1.0798 |
1.0798 |
3.2345 |
2.5246 |
2.5246 |
3.2345 |
C2 |
1.5142 |
|
1.5142 |
1.5142 |
1.5766 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
C3 |
2.2393 |
1.5142 |
| 2.2393 |
1.5142 |
2.5246 |
3.2345 |
1.0798 |
1.0798 |
3.2345 |
2.5246 |
C4 |
2.2393 |
1.5142 |
2.2393 |
|
1.5142 |
3.2345 |
2.5246 |
2.5246 |
3.2345 |
1.0798 |
1.0798 |
C5 |
1.5142 |
1.5766 |
1.5142 |
1.5142 |
| 2.2250 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
H6 |
1.0798 |
2.2250 |
2.5246 |
3.2345 |
2.2250 |
| 1.8257 |
3.6038 |
2.3256 |
3.6038 |
4.1513 |
H7 |
1.0798 |
2.2250 |
3.2345 |
2.5246 |
2.2250 |
1.8257 |
| 4.1513 |
3.6038 |
2.3256 |
3.6038 |
H8 |
3.2345 |
2.2250 |
1.0798 |
2.5246 |
2.2250 |
3.6038 |
4.1513 |
| 1.8257 |
3.6038 |
2.3256 |
H9 |
2.5246 |
2.2250 |
1.0798 |
3.2345 |
2.2250 |
2.3256 |
3.6038 |
1.8257 |
| 4.1513 |
3.6038 |
H10 |
2.5246 |
2.2250 |
3.2345 |
1.0798 |
2.2250 |
3.6038 |
2.3256 |
3.6038 |
4.1513 |
| 1.8257 |
H11 |
3.2345 |
2.2250 |
2.5246 |
1.0798 |
2.2250 |
4.1513 |
3.6038 |
2.3256 |
3.6038 |
1.8257 |
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Maximum atom distance is 4.1513Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
95.364 |
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C1 |
C2 |
C4 |
95.364 |
C1 |
C2 |
C5 |
58.628 |
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C1 |
C5 |
C2 |
58.628 |
C1 |
C5 |
C3 |
95.364 |
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C1 |
C5 |
C4 |
95.364 |
C2 |
C1 |
C5 |
62.743 |
|
C2 |
C3 |
C5 |
62.743 |
C2 |
C4 |
C5 |
62.743 |
|
C3 |
C2 |
C4 |
95.364 |
C3 |
C2 |
C5 |
58.628 |
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C3 |
C5 |
C4 |
95.364 |
C4 |
C2 |
C5 |
58.628 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
117.135 |
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C2 |
C1 |
H7 |
117.135 |
C2 |
C3 |
H8 |
117.135 |
|
C2 |
C3 |
H9 |
117.135 |
C2 |
C4 |
H10 |
117.135 |
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C2 |
C4 |
H11 |
117.135 |
C5 |
C1 |
H6 |
117.135 |
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C5 |
C1 |
H7 |
117.135 |
C5 |
C3 |
H8 |
117.135 |
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C5 |
C3 |
H9 |
117.135 |
C5 |
C4 |
H10 |
117.135 |
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C5 |
C4 |
H11 |
117.135 |
H6 |
C1 |
H7 |
115.423 |
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H8 |
C3 |
H9 |
115.423 |
H10 |
C4 |
H11 |
115.423 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.