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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
PBEPBE/3-21G*
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8843 |
0.0000 |
|
0.8843 |
0.0000 |
0.0000 |
| C2 |
0.7658 |
-0.4421 |
0.0000 |
|
-0.4421 |
0.7658 |
0.0000 |
| C3 |
-0.7658 |
-0.4421 |
0.0000 |
|
-0.4421 |
-0.7658 |
0.0000 |
| H4 |
0.0000 |
1.4694 |
0.9220 |
|
1.4694 |
0.0000 |
0.9220 |
| H5 |
1.2726 |
-0.7347 |
0.9220 |
|
-0.7347 |
1.2726 |
0.9220 |
| H6 |
-1.2726 |
-0.7347 |
0.9220 |
|
-0.7347 |
-1.2726 |
0.9220 |
| H7 |
0.0000 |
1.4694 |
-0.9220 |
|
1.4694 |
0.0000 |
-0.9220 |
| H8 |
1.2726 |
-0.7347 |
-0.9220 |
|
-0.7347 |
1.2726 |
-0.9220 |
| H9 |
-1.2726 |
-0.7347 |
-0.9220 |
|
-0.7347 |
-1.2726 |
-0.9220 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5316 |
1.5316 |
1.0920 |
2.2563 |
2.2563 |
1.0920 |
2.2563 |
2.2563 |
| C2 |
1.5316 |
|
1.5316 |
2.2563 |
1.0920 |
2.2563 |
2.2563 |
1.0920 |
2.2563 |
| C3 |
1.5316 |
1.5316 |
| 2.2563 |
2.2563 |
1.0920 |
2.2563 |
2.2563 |
1.0920 |
| H4 |
1.0920 |
2.2563 |
2.2563 |
| 2.5451 |
2.5451 |
1.8440 |
3.1429 |
3.1429 |
| H5 |
2.2563 |
1.0920 |
2.2563 |
2.5451 |
| 2.5451 |
3.1429 |
1.8440 |
3.1429 |
| H6 |
2.2563 |
2.2563 |
1.0920 |
2.5451 |
2.5451 |
| 3.1429 |
3.1429 |
1.8440 |
| H7 |
1.0920 |
2.2563 |
2.2563 |
1.8440 |
3.1429 |
3.1429 |
| 2.5451 |
2.5451 |
| H8 |
2.2563 |
1.0920 |
2.2563 |
3.1429 |
1.8440 |
3.1429 |
2.5451 |
| 2.5451 |
| H9 |
2.2563 |
2.2563 |
1.0920 |
3.1429 |
3.1429 |
1.8440 |
2.5451 |
2.5451 |
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Maximum atom distance is 3.1429Å
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 |
117.649 |
|
C1 |
C2 |
H8 |
117.649 |
|
C1 |
C3 |
H6 |
117.649 |
|
C1 |
C3 |
H9 |
117.649 |
|
C2 |
C1 |
H4 |
117.649 |
|
C2 |
C1 |
H7 |
117.649 |
|
C2 |
C3 |
H6 |
117.649 |
|
C2 |
C3 |
H9 |
117.649 |
|
C3 |
C1 |
H4 |
117.649 |
|
C3 |
C1 |
H7 |
117.649 |
|
C3 |
C2 |
H5 |
117.649 |
|
C3 |
C2 |
H8 |
117.649 |
|
H4 |
C1 |
H7 |
115.198 |
|
H5 |
C2 |
H8 |
115.198 |
|
H6 |
C3 |
H9 |
115.198 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.