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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
mPW1PW91/3-21G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8766 |
0.0000 |
|
-0.2090 |
0.8514 |
0.0000 |
| C2 |
0.7592 |
-0.4383 |
0.0000 |
|
0.8418 |
-0.2447 |
0.0000 |
| C3 |
-0.7592 |
-0.4383 |
0.0000 |
|
-0.6328 |
-0.6067 |
0.0000 |
| H4 |
0.0000 |
1.4574 |
0.9137 |
|
-0.3474 |
1.4154 |
0.9137 |
| H5 |
1.2621 |
-0.7287 |
0.9137 |
|
1.3995 |
-0.4069 |
0.9137 |
| H6 |
-1.2621 |
-0.7287 |
0.9137 |
|
-1.0521 |
-1.0085 |
0.9137 |
| H7 |
0.0000 |
1.4574 |
-0.9137 |
|
-0.3474 |
1.4154 |
-0.9137 |
| H8 |
1.2621 |
-0.7287 |
-0.9137 |
|
1.3995 |
-0.4069 |
-0.9137 |
| H9 |
-1.2621 |
-0.7287 |
-0.9137 |
|
-1.0521 |
-1.0085 |
-0.9137 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5184 |
1.5184 |
1.0826 |
2.2372 |
2.2372 |
1.0826 |
2.2372 |
2.2372 |
| C2 |
1.5184 |
|
1.5184 |
2.2372 |
1.0826 |
2.2372 |
2.2372 |
1.0826 |
2.2372 |
| C3 |
1.5184 |
1.5184 |
| 2.2372 |
2.2372 |
1.0826 |
2.2372 |
2.2372 |
1.0826 |
| H4 |
1.0826 |
2.2372 |
2.2372 |
| 2.5243 |
2.5243 |
1.8274 |
3.1163 |
3.1163 |
| H5 |
2.2372 |
1.0826 |
2.2372 |
2.5243 |
| 2.5243 |
3.1163 |
1.8274 |
3.1163 |
| H6 |
2.2372 |
2.2372 |
1.0826 |
2.5243 |
2.5243 |
| 3.1163 |
3.1163 |
1.8274 |
| H7 |
1.0826 |
2.2372 |
2.2372 |
1.8274 |
3.1163 |
3.1163 |
| 2.5243 |
2.5243 |
| H8 |
2.2372 |
1.0826 |
2.2372 |
3.1163 |
1.8274 |
3.1163 |
2.5243 |
| 2.5243 |
| H9 |
2.2372 |
2.2372 |
1.0826 |
3.1163 |
3.1163 |
1.8274 |
2.5243 |
2.5243 |
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Maximum atom distance is 3.1163Å
between atoms H5 and H9.
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 |
117.682 |
|
C1 |
C2 |
H8 |
117.682 |
|
C1 |
C3 |
H6 |
117.682 |
|
C1 |
C3 |
H9 |
117.682 |
|
C2 |
C1 |
H4 |
117.682 |
|
C2 |
C1 |
H7 |
117.682 |
|
C2 |
C3 |
H6 |
117.682 |
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C2 |
C3 |
H9 |
117.682 |
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C3 |
C1 |
H4 |
117.682 |
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C3 |
C1 |
H7 |
117.682 |
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C3 |
C2 |
H5 |
117.682 |
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C3 |
C2 |
H8 |
117.682 |
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H4 |
C1 |
H7 |
115.119 |
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H5 |
C2 |
H8 |
115.119 |
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H6 |
C3 |
H9 |
115.119 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.