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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
MP2/3-21G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8835 |
0.0000 |
|
0.6936 |
0.5473 |
0.0000 |
| C2 |
0.7652 |
-0.4418 |
0.0000 |
|
-0.8208 |
0.3271 |
0.0000 |
| C3 |
-0.7652 |
-0.4418 |
0.0000 |
|
0.1271 |
-0.8743 |
0.0000 |
| H4 |
0.0000 |
1.4657 |
0.9130 |
|
1.1507 |
0.9079 |
0.9130 |
| H5 |
1.2694 |
-0.7329 |
0.9130 |
|
-1.3616 |
0.5426 |
0.9130 |
| H6 |
-1.2694 |
-0.7329 |
0.9130 |
|
0.2109 |
-1.4505 |
0.9130 |
| H7 |
0.0000 |
1.4657 |
-0.9130 |
|
1.1507 |
0.9079 |
-0.9130 |
| H8 |
1.2694 |
-0.7329 |
-0.9130 |
|
-1.3616 |
0.5426 |
-0.9130 |
| H9 |
-1.2694 |
-0.7329 |
-0.9130 |
|
0.2109 |
-1.4505 |
-0.9130 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5303 |
1.5303 |
1.0828 |
2.2489 |
2.2489 |
1.0828 |
2.2489 |
2.2489 |
| C2 |
1.5303 |
|
1.5303 |
2.2489 |
1.0828 |
2.2489 |
2.2489 |
1.0828 |
2.2489 |
| C3 |
1.5303 |
1.5303 |
| 2.2489 |
2.2489 |
1.0828 |
2.2489 |
2.2489 |
1.0828 |
| H4 |
1.0828 |
2.2489 |
2.2489 |
| 2.5387 |
2.5387 |
1.8259 |
3.1271 |
3.1271 |
| H5 |
2.2489 |
1.0828 |
2.2489 |
2.5387 |
| 2.5387 |
3.1271 |
1.8259 |
3.1271 |
| H6 |
2.2489 |
2.2489 |
1.0828 |
2.5387 |
2.5387 |
| 3.1271 |
3.1271 |
1.8259 |
| H7 |
1.0828 |
2.2489 |
2.2489 |
1.8259 |
3.1271 |
3.1271 |
| 2.5387 |
2.5387 |
| H8 |
2.2489 |
1.0828 |
2.2489 |
3.1271 |
1.8259 |
3.1271 |
2.5387 |
| 2.5387 |
| H9 |
2.2489 |
2.2489 |
1.0828 |
3.1271 |
3.1271 |
1.8259 |
2.5387 |
2.5387 |
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Maximum atom distance is 3.1271Å
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 |
117.751 |
|
C1 |
C2 |
H8 |
117.751 |
|
C1 |
C3 |
H6 |
117.751 |
|
C1 |
C3 |
H9 |
117.751 |
|
C2 |
C1 |
H4 |
117.751 |
|
C2 |
C1 |
H7 |
117.751 |
|
C2 |
C3 |
H6 |
117.751 |
|
C2 |
C3 |
H9 |
117.751 |
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C3 |
C1 |
H4 |
117.751 |
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C3 |
C1 |
H7 |
117.751 |
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C3 |
C2 |
H5 |
117.751 |
|
C3 |
C2 |
H8 |
117.751 |
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H4 |
C1 |
H7 |
114.950 |
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H5 |
C2 |
H8 |
114.950 |
|
H6 |
C3 |
H9 |
114.950 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.