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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 C3H6 (Cyclopropane)
1A1' D3H
1910171554
InChI=1S/C3H6/c1-2-3-1/h1-3H2 INChIKey=LVZWSLJZHVFIQJ-UHFFFAOYSA-N
B97D3/TZVP
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8703 |
0.0000 |
|
-0.1888 |
0.8495 |
0.0000 |
C2 |
0.7537 |
-0.4351 |
0.0000 |
|
0.8301 |
-0.2613 |
0.0000 |
C3 |
-0.7537 |
-0.4351 |
0.0000 |
|
-0.6413 |
-0.5883 |
0.0000 |
H4 |
0.0000 |
1.4595 |
0.9128 |
|
-0.3166 |
1.4248 |
0.9128 |
H5 |
1.2640 |
-0.7298 |
0.9128 |
|
1.3922 |
-0.4382 |
0.9128 |
H6 |
-1.2640 |
-0.7298 |
0.9128 |
|
-1.0756 |
-0.9866 |
0.9128 |
H7 |
0.0000 |
1.4595 |
-0.9128 |
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-0.3166 |
1.4248 |
-0.9128 |
H8 |
1.2640 |
-0.7298 |
-0.9128 |
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1.3922 |
-0.4382 |
-0.9128 |
H9 |
-1.2640 |
-0.7298 |
-0.9128 |
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-1.0756 |
-0.9866 |
-0.9128 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5073 |
1.5073 |
1.0865 |
2.2340 |
2.2340 |
1.0865 |
2.2340 |
2.2340 |
C2 |
1.5073 |
|
1.5073 |
2.2340 |
1.0865 |
2.2340 |
2.2340 |
1.0865 |
2.2340 |
C3 |
1.5073 |
1.5073 |
| 2.2340 |
2.2340 |
1.0865 |
2.2340 |
2.2340 |
1.0865 |
H4 |
1.0865 |
2.2340 |
2.2340 |
| 2.5279 |
2.5279 |
1.8257 |
3.1183 |
3.1183 |
H5 |
2.2340 |
1.0865 |
2.2340 |
2.5279 |
| 2.5279 |
3.1183 |
1.8257 |
3.1183 |
H6 |
2.2340 |
2.2340 |
1.0865 |
2.5279 |
2.5279 |
| 3.1183 |
3.1183 |
1.8257 |
H7 |
1.0865 |
2.2340 |
2.2340 |
1.8257 |
3.1183 |
3.1183 |
| 2.5279 |
2.5279 |
H8 |
2.2340 |
1.0865 |
2.2340 |
3.1183 |
1.8257 |
3.1183 |
2.5279 |
| 2.5279 |
H9 |
2.2340 |
2.2340 |
1.0865 |
3.1183 |
3.1183 |
1.8257 |
2.5279 |
2.5279 |
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Maximum atom distance is 3.1183Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
60.000 |
|
C1 |
C3 |
C2 |
60.000 |
C2 |
C1 |
C3 |
60.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
118.013 |
|
C1 |
C2 |
H8 |
118.013 |
C1 |
C3 |
H6 |
118.013 |
|
C1 |
C3 |
H9 |
118.013 |
C2 |
C1 |
H4 |
118.013 |
|
C2 |
C1 |
H7 |
118.013 |
C2 |
C3 |
H6 |
118.013 |
|
C2 |
C3 |
H9 |
118.013 |
C3 |
C1 |
H4 |
118.013 |
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C3 |
C1 |
H7 |
118.013 |
C3 |
C2 |
H5 |
118.013 |
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C3 |
C2 |
H8 |
118.013 |
H4 |
C1 |
H7 |
114.315 |
|
H5 |
C2 |
H8 |
114.315 |
H6 |
C3 |
H9 |
114.315 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.