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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
mPW1PW91/aug-cc-pVDZ
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.2959 |
0.0000 |
|
-0.7856 |
1.0306 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.7860 |
|
0.0000 |
0.0000 |
0.7860 |
C3 |
1.1223 |
-0.6480 |
0.0000 |
|
1.2854 |
0.1651 |
0.0000 |
C4 |
-1.1223 |
-0.6480 |
0.0000 |
|
-0.4997 |
-1.1957 |
0.0000 |
C5 |
0.0000 |
0.0000 |
-0.7860 |
|
0.0000 |
0.0000 |
-0.7860 |
H6 |
0.9200 |
1.8797 |
0.0000 |
|
-0.4079 |
2.0527 |
0.0000 |
H7 |
-0.9200 |
1.8797 |
0.0000 |
|
-1.8712 |
0.9372 |
0.0000 |
H8 |
1.1679 |
-1.7366 |
0.0000 |
|
1.9816 |
-0.6731 |
0.0000 |
H9 |
2.0879 |
-0.1431 |
0.0000 |
|
1.7472 |
1.1519 |
0.0000 |
H10 |
-2.0879 |
-0.1431 |
0.0000 |
|
-1.5737 |
-1.3796 |
0.0000 |
H11 |
-1.1679 |
-1.7366 |
0.0000 |
|
0.1240 |
-2.0891 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5156 |
2.2446 |
2.2446 |
1.5156 |
1.0896 |
1.0896 |
3.2496 |
2.5358 |
2.5358 |
3.2496 |
C2 |
1.5156 |
|
1.5156 |
1.5156 |
1.5719 |
2.2355 |
2.2355 |
2.2355 |
2.2355 |
2.2355 |
2.2355 |
C3 |
2.2446 |
1.5156 |
| 2.2446 |
1.5156 |
2.5358 |
3.2496 |
1.0896 |
1.0896 |
3.2496 |
2.5358 |
C4 |
2.2446 |
1.5156 |
2.2446 |
|
1.5156 |
3.2496 |
2.5358 |
2.5358 |
3.2496 |
1.0896 |
1.0896 |
C5 |
1.5156 |
1.5719 |
1.5156 |
1.5156 |
| 2.2355 |
2.2355 |
2.2355 |
2.2355 |
2.2355 |
2.2355 |
H6 |
1.0896 |
2.2355 |
2.5358 |
3.2496 |
2.2355 |
| 1.8400 |
3.6248 |
2.3358 |
3.6248 |
4.1758 |
H7 |
1.0896 |
2.2355 |
3.2496 |
2.5358 |
2.2355 |
1.8400 |
| 4.1758 |
3.6248 |
2.3358 |
3.6248 |
H8 |
3.2496 |
2.2355 |
1.0896 |
2.5358 |
2.2355 |
3.6248 |
4.1758 |
| 1.8400 |
3.6248 |
2.3358 |
H9 |
2.5358 |
2.2355 |
1.0896 |
3.2496 |
2.2355 |
2.3358 |
3.6248 |
1.8400 |
| 4.1758 |
3.6248 |
H10 |
2.5358 |
2.2355 |
3.2496 |
1.0896 |
2.2355 |
3.6248 |
2.3358 |
3.6248 |
4.1758 |
| 1.8400 |
H11 |
3.2496 |
2.2355 |
2.5358 |
1.0896 |
2.2355 |
4.1758 |
3.6248 |
2.3358 |
3.6248 |
1.8400 |
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Maximum atom distance is 4.1758Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
95.545 |
|
C1 |
C2 |
C4 |
95.545 |
C1 |
C2 |
C5 |
58.764 |
|
C1 |
C5 |
C2 |
58.764 |
C1 |
C5 |
C3 |
95.545 |
|
C1 |
C5 |
C4 |
95.545 |
C2 |
C1 |
C5 |
62.472 |
|
C2 |
C3 |
C5 |
62.472 |
C2 |
C4 |
C5 |
62.472 |
|
C3 |
C2 |
C4 |
95.545 |
C3 |
C2 |
C5 |
58.764 |
|
C3 |
C5 |
C4 |
95.545 |
C4 |
C2 |
C5 |
58.764 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H6 |
117.266 |
|
C2 |
C1 |
H7 |
117.266 |
C2 |
C3 |
H8 |
117.266 |
|
C2 |
C3 |
H9 |
117.266 |
C2 |
C4 |
H10 |
117.266 |
|
C2 |
C4 |
H11 |
117.266 |
C5 |
C1 |
H6 |
117.266 |
|
C5 |
C1 |
H7 |
117.266 |
C5 |
C3 |
H8 |
117.266 |
|
C5 |
C3 |
H9 |
117.266 |
C5 |
C4 |
H10 |
117.266 |
|
C5 |
C4 |
H11 |
117.266 |
H6 |
C1 |
H7 |
115.204 |
|
H8 |
C3 |
H9 |
115.204 |
H10 |
C4 |
H11 |
115.204 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.