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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/aug-cc-pVDZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8687 |
0.0000 |
|
-0.1276 |
0.8593 |
0.0000 |
| C2 |
0.7523 |
-0.4344 |
0.0000 |
|
0.8080 |
-0.3192 |
0.0000 |
| C3 |
-0.7523 |
-0.4344 |
0.0000 |
|
-0.6804 |
-0.5401 |
0.0000 |
| H4 |
0.0000 |
1.4586 |
0.9144 |
|
-0.2142 |
1.4428 |
0.9144 |
| H5 |
1.2632 |
-0.7293 |
0.9144 |
|
1.3565 |
-0.5359 |
0.9144 |
| H6 |
-1.2632 |
-0.7293 |
0.9144 |
|
-1.1424 |
-0.9068 |
0.9144 |
| H7 |
0.0000 |
1.4586 |
-0.9144 |
|
-0.2142 |
1.4428 |
-0.9144 |
| H8 |
1.2632 |
-0.7293 |
-0.9144 |
|
1.3565 |
-0.5359 |
-0.9144 |
| H9 |
-1.2632 |
-0.7293 |
-0.9144 |
|
-1.1424 |
-0.9068 |
-0.9144 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5047 |
1.5047 |
1.0881 |
2.2328 |
2.2328 |
1.0881 |
2.2328 |
2.2328 |
| C2 |
1.5047 |
|
1.5047 |
2.2328 |
1.0881 |
2.2328 |
2.2328 |
1.0881 |
2.2328 |
| C3 |
1.5047 |
1.5047 |
| 2.2328 |
2.2328 |
1.0881 |
2.2328 |
2.2328 |
1.0881 |
| H4 |
1.0881 |
2.2328 |
2.2328 |
| 2.5263 |
2.5263 |
1.8287 |
3.1187 |
3.1187 |
| H5 |
2.2328 |
1.0881 |
2.2328 |
2.5263 |
| 2.5263 |
3.1187 |
1.8287 |
3.1187 |
| H6 |
2.2328 |
2.2328 |
1.0881 |
2.5263 |
2.5263 |
| 3.1187 |
3.1187 |
1.8287 |
| H7 |
1.0881 |
2.2328 |
2.2328 |
1.8287 |
3.1187 |
3.1187 |
| 2.5263 |
2.5263 |
| H8 |
2.2328 |
1.0881 |
2.2328 |
3.1187 |
1.8287 |
3.1187 |
2.5263 |
| 2.5263 |
| H9 |
2.2328 |
2.2328 |
1.0881 |
3.1187 |
3.1187 |
1.8287 |
2.5263 |
2.5263 |
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Maximum atom distance is 3.1187Å
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 |
117.999 |
|
C1 |
C2 |
H8 |
117.999 |
|
C1 |
C3 |
H6 |
117.999 |
|
C1 |
C3 |
H9 |
117.999 |
|
C2 |
C1 |
H4 |
117.999 |
|
C2 |
C1 |
H7 |
117.999 |
|
C2 |
C3 |
H6 |
117.999 |
|
C2 |
C3 |
H9 |
117.999 |
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C3 |
C1 |
H4 |
117.999 |
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C3 |
C1 |
H7 |
117.999 |
|
C3 |
C2 |
H5 |
117.999 |
|
C3 |
C2 |
H8 |
117.999 |
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H4 |
C1 |
H7 |
114.349 |
|
H5 |
C2 |
H8 |
114.349 |
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H6 |
C3 |
H9 |
114.349 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.