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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
B1B95/6-31G*
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.2877 |
0.0000 |
|
1.1716 |
0.5343 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.7814 |
|
0.0000 |
0.0000 |
0.7814 |
C3 |
1.1152 |
-0.6438 |
0.0000 |
|
-1.0485 |
0.7475 |
0.0000 |
C4 |
-1.1152 |
-0.6438 |
0.0000 |
|
-0.1231 |
-1.2818 |
0.0000 |
C5 |
0.0000 |
0.0000 |
-0.7814 |
|
0.0000 |
0.0000 |
-0.7814 |
H6 |
0.9153 |
1.8715 |
0.0000 |
|
1.3230 |
1.6093 |
0.0000 |
H7 |
-0.9153 |
1.8715 |
0.0000 |
|
2.0825 |
-0.0562 |
0.0000 |
H8 |
1.1631 |
-1.7284 |
0.0000 |
|
-2.0552 |
0.3411 |
0.0000 |
H9 |
2.0784 |
-0.1431 |
0.0000 |
|
-0.9926 |
1.8316 |
0.0000 |
H10 |
-2.0784 |
-0.1431 |
0.0000 |
|
0.7322 |
-1.9504 |
0.0000 |
H11 |
-1.1631 |
-1.7284 |
0.0000 |
|
-1.0900 |
-1.7754 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5063 |
2.2303 |
2.2303 |
1.5063 |
1.0856 |
1.0856 |
3.2326 |
2.5232 |
2.5232 |
3.2326 |
C2 |
1.5063 |
|
1.5063 |
1.5063 |
1.5629 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
C3 |
2.2303 |
1.5063 |
| 2.2303 |
1.5063 |
2.5232 |
3.2326 |
1.0856 |
1.0856 |
3.2326 |
2.5232 |
C4 |
2.2303 |
1.5063 |
2.2303 |
|
1.5063 |
3.2326 |
2.5232 |
2.5232 |
3.2326 |
1.0856 |
1.0856 |
C5 |
1.5063 |
1.5629 |
1.5063 |
1.5063 |
| 2.2250 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
2.2250 |
H6 |
1.0856 |
2.2250 |
2.5232 |
3.2326 |
2.2250 |
| 1.8306 |
3.6084 |
2.3262 |
3.6084 |
4.1568 |
H7 |
1.0856 |
2.2250 |
3.2326 |
2.5232 |
2.2250 |
1.8306 |
| 4.1568 |
3.6084 |
2.3262 |
3.6084 |
H8 |
3.2326 |
2.2250 |
1.0856 |
2.5232 |
2.2250 |
3.6084 |
4.1568 |
| 1.8306 |
3.6084 |
2.3262 |
H9 |
2.5232 |
2.2250 |
1.0856 |
3.2326 |
2.2250 |
2.3262 |
3.6084 |
1.8306 |
| 4.1568 |
3.6084 |
H10 |
2.5232 |
2.2250 |
3.2326 |
1.0856 |
2.2250 |
3.6084 |
2.3262 |
3.6084 |
4.1568 |
| 1.8306 |
H11 |
3.2326 |
2.2250 |
2.5232 |
1.0856 |
2.2250 |
4.1568 |
3.6084 |
2.3262 |
3.6084 |
1.8306 |
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Maximum atom distance is 4.1568Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
95.524 |
|
C1 |
C2 |
C4 |
95.524 |
C1 |
C2 |
C5 |
58.748 |
|
C1 |
C5 |
C2 |
58.748 |
C1 |
C5 |
C3 |
95.524 |
|
C1 |
C5 |
C4 |
95.524 |
C2 |
C1 |
C5 |
62.504 |
|
C2 |
C3 |
C5 |
62.504 |
C2 |
C4 |
C5 |
62.504 |
|
C3 |
C2 |
C4 |
95.524 |
C3 |
C2 |
C5 |
58.748 |
|
C3 |
C5 |
C4 |
95.524 |
C4 |
C2 |
C5 |
58.748 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
117.369 |
|
C2 |
C1 |
H7 |
117.369 |
C2 |
C3 |
H8 |
117.369 |
|
C2 |
C3 |
H9 |
117.369 |
C2 |
C4 |
H10 |
117.369 |
|
C2 |
C4 |
H11 |
117.369 |
C5 |
C1 |
H6 |
117.369 |
|
C5 |
C1 |
H7 |
117.369 |
C5 |
C3 |
H8 |
117.369 |
|
C5 |
C3 |
H9 |
117.369 |
C5 |
C4 |
H10 |
117.369 |
|
C5 |
C4 |
H11 |
117.369 |
H6 |
C1 |
H7 |
114.939 |
|
H8 |
C3 |
H9 |
114.939 |
H10 |
C4 |
H11 |
114.939 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.