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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
B1B95/cc-pVDZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2901 |
0.0000 |
|
1.2755 |
0.1933 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.7839 |
|
0.0000 |
0.0000 |
0.7839 |
| C3 |
1.1172 |
-0.6450 |
0.0000 |
|
-0.8051 |
1.0080 |
0.0000 |
| C4 |
-1.1172 |
-0.6450 |
0.0000 |
|
-0.4703 |
-1.2013 |
0.0000 |
| C5 |
0.0000 |
0.0000 |
-0.7839 |
|
0.0000 |
0.0000 |
-0.7839 |
| H6 |
0.9219 |
1.8729 |
0.0000 |
|
1.7136 |
1.1921 |
0.0000 |
| H7 |
-0.9219 |
1.8729 |
0.0000 |
|
1.9899 |
-0.6308 |
0.0000 |
| H8 |
1.1610 |
-1.7348 |
0.0000 |
|
-1.8892 |
0.8880 |
0.0000 |
| H9 |
2.0829 |
-0.1381 |
0.0000 |
|
-0.4486 |
2.0387 |
0.0000 |
| H10 |
-2.0829 |
-0.1381 |
0.0000 |
|
0.1756 |
-2.0801 |
0.0000 |
| H11 |
-1.1610 |
-1.7348 |
0.0000 |
|
-1.5413 |
-1.4078 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5095 |
2.2344 |
2.2344 |
1.5095 |
1.0907 |
1.0907 |
3.2400 |
2.5255 |
2.5255 |
3.2400 |
| C2 |
1.5095 |
|
1.5095 |
1.5095 |
1.5677 |
2.2298 |
2.2298 |
2.2298 |
2.2298 |
2.2298 |
2.2298 |
| C3 |
2.2344 |
1.5095 |
| 2.2344 |
1.5095 |
2.5255 |
3.2400 |
1.0907 |
1.0907 |
3.2400 |
2.5255 |
| C4 |
2.2344 |
1.5095 |
2.2344 |
|
1.5095 |
3.2400 |
2.5255 |
2.5255 |
3.2400 |
1.0907 |
1.0907 |
| C5 |
1.5095 |
1.5677 |
1.5095 |
1.5095 |
| 2.2298 |
2.2298 |
2.2298 |
2.2298 |
2.2298 |
2.2298 |
| H6 |
1.0907 |
2.2298 |
2.5255 |
3.2400 |
2.2298 |
| 1.8438 |
3.6156 |
2.3220 |
3.6156 |
4.1658 |
| H7 |
1.0907 |
2.2298 |
3.2400 |
2.5255 |
2.2298 |
1.8438 |
| 4.1658 |
3.6156 |
2.3220 |
3.6156 |
| H8 |
3.2400 |
2.2298 |
1.0907 |
2.5255 |
2.2298 |
3.6156 |
4.1658 |
| 1.8438 |
3.6156 |
2.3220 |
| H9 |
2.5255 |
2.2298 |
1.0907 |
3.2400 |
2.2298 |
2.3220 |
3.6156 |
1.8438 |
| 4.1658 |
3.6156 |
| H10 |
2.5255 |
2.2298 |
3.2400 |
1.0907 |
2.2298 |
3.6156 |
2.3220 |
3.6156 |
4.1658 |
| 1.8438 |
| H11 |
3.2400 |
2.2298 |
2.5255 |
1.0907 |
2.2298 |
4.1658 |
3.6156 |
2.3220 |
3.6156 |
1.8438 |
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Maximum atom distance is 4.1658Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
95.482 |
|
C1 |
C2 |
C4 |
95.482 |
|
C1 |
C2 |
C5 |
58.716 |
|
C1 |
C5 |
C2 |
58.716 |
|
C1 |
C5 |
C3 |
95.482 |
|
C1 |
C5 |
C4 |
95.482 |
|
C2 |
C1 |
C5 |
62.567 |
|
C2 |
C3 |
C5 |
62.567 |
|
C2 |
C4 |
C5 |
62.567 |
|
C3 |
C2 |
C4 |
95.482 |
|
C3 |
C2 |
C5 |
58.716 |
|
C3 |
C5 |
C4 |
95.482 |
|
C4 |
C2 |
C5 |
58.716 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
117.173 |
|
C2 |
C1 |
H7 |
117.173 |
|
C2 |
C3 |
H8 |
117.173 |
|
C2 |
C3 |
H9 |
117.173 |
|
C2 |
C4 |
H10 |
117.173 |
|
C2 |
C4 |
H11 |
117.173 |
|
C5 |
C1 |
H6 |
117.173 |
|
C5 |
C1 |
H7 |
117.173 |
|
C5 |
C3 |
H8 |
117.173 |
|
C5 |
C3 |
H9 |
117.173 |
|
C5 |
C4 |
H10 |
117.173 |
|
C5 |
C4 |
H11 |
117.173 |
|
H6 |
C1 |
H7 |
115.398 |
|
H8 |
C3 |
H9 |
115.398 |
|
H10 |
C4 |
H11 |
115.398 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.