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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
mPW1PW91/6-31G(2df,p)
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8663 |
0.0000 |
|
0.7174 |
0.4856 |
0.0000 |
| C2 |
0.7503 |
-0.4332 |
0.0000 |
|
-0.7793 |
0.3785 |
0.0000 |
| C3 |
-0.7503 |
-0.4332 |
0.0000 |
|
0.0619 |
-0.8641 |
0.0000 |
| H4 |
0.0000 |
1.4553 |
0.9091 |
|
1.2051 |
0.8158 |
0.9091 |
| H5 |
1.2603 |
-0.7276 |
0.9091 |
|
-1.3090 |
0.6358 |
0.9091 |
| H6 |
-1.2603 |
-0.7276 |
0.9091 |
|
0.1039 |
-1.4515 |
0.9091 |
| H7 |
0.0000 |
1.4553 |
-0.9091 |
|
1.2051 |
0.8158 |
-0.9091 |
| H8 |
1.2603 |
-0.7276 |
-0.9091 |
|
-1.3090 |
0.6358 |
-0.9091 |
| H9 |
-1.2603 |
-0.7276 |
-0.9091 |
|
0.1039 |
-1.4515 |
-0.9091 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5005 |
1.5005 |
1.0832 |
2.2261 |
2.2261 |
1.0832 |
2.2261 |
2.2261 |
| C2 |
1.5005 |
|
1.5005 |
2.2261 |
1.0832 |
2.2261 |
2.2261 |
1.0832 |
2.2261 |
| C3 |
1.5005 |
1.5005 |
| 2.2261 |
2.2261 |
1.0832 |
2.2261 |
2.2261 |
1.0832 |
| H4 |
1.0832 |
2.2261 |
2.2261 |
| 2.5206 |
2.5206 |
1.8182 |
3.1079 |
3.1079 |
| H5 |
2.2261 |
1.0832 |
2.2261 |
2.5206 |
| 2.5206 |
3.1079 |
1.8182 |
3.1079 |
| H6 |
2.2261 |
2.2261 |
1.0832 |
2.5206 |
2.5206 |
| 3.1079 |
3.1079 |
1.8182 |
| H7 |
1.0832 |
2.2261 |
2.2261 |
1.8182 |
3.1079 |
3.1079 |
| 2.5206 |
2.5206 |
| H8 |
2.2261 |
1.0832 |
2.2261 |
3.1079 |
1.8182 |
3.1079 |
2.5206 |
| 2.5206 |
| H9 |
2.2261 |
2.2261 |
1.0832 |
3.1079 |
3.1079 |
1.8182 |
2.5206 |
2.5206 |
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Maximum atom distance is 3.1079Å
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 |
118.090 |
|
C1 |
C2 |
H8 |
118.090 |
|
C1 |
C3 |
H6 |
118.090 |
|
C1 |
C3 |
H9 |
118.090 |
|
C2 |
C1 |
H4 |
118.090 |
|
C2 |
C1 |
H7 |
118.090 |
|
C2 |
C3 |
H6 |
118.090 |
|
C2 |
C3 |
H9 |
118.090 |
|
C3 |
C1 |
H4 |
118.090 |
|
C3 |
C1 |
H7 |
118.090 |
|
C3 |
C2 |
H5 |
118.090 |
|
C3 |
C2 |
H8 |
118.090 |
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H4 |
C1 |
H7 |
114.129 |
|
H5 |
C2 |
H8 |
114.129 |
|
H6 |
C3 |
H9 |
114.129 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.