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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
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8725 |
0.0000 |
|
0.6384 |
0.5948 |
0.0000 |
C2 |
0.7556 |
-0.4363 |
0.0000 |
|
-0.8343 |
0.2555 |
0.0000 |
C3 |
-0.7556 |
-0.4363 |
0.0000 |
|
0.1959 |
-0.8503 |
0.0000 |
H4 |
0.0000 |
1.4647 |
0.9073 |
|
1.0716 |
0.9985 |
0.9073 |
H5 |
1.2685 |
-0.7324 |
0.9073 |
|
-1.4005 |
0.4288 |
0.9073 |
H6 |
-1.2685 |
-0.7324 |
0.9073 |
|
0.3289 |
-1.4273 |
0.9073 |
H7 |
0.0000 |
1.4647 |
-0.9073 |
|
1.0716 |
0.9985 |
-0.9073 |
H8 |
1.2685 |
-0.7324 |
-0.9073 |
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-1.4005 |
0.4288 |
-0.9073 |
H9 |
-1.2685 |
-0.7324 |
-0.9073 |
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0.3289 |
-1.4273 |
-0.9073 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5113 |
1.5113 |
1.0834 |
2.2378 |
2.2378 |
1.0834 |
2.2378 |
2.2378 |
C2 |
1.5113 |
|
1.5113 |
2.2378 |
1.0834 |
2.2378 |
2.2378 |
1.0834 |
2.2378 |
C3 |
1.5113 |
1.5113 |
| 2.2378 |
2.2378 |
1.0834 |
2.2378 |
2.2378 |
1.0834 |
H4 |
1.0834 |
2.2378 |
2.2378 |
| 2.5369 |
2.5369 |
1.8146 |
3.1191 |
3.1191 |
H5 |
2.2378 |
1.0834 |
2.2378 |
2.5369 |
| 2.5369 |
3.1191 |
1.8146 |
3.1191 |
H6 |
2.2378 |
2.2378 |
1.0834 |
2.5369 |
2.5369 |
| 3.1191 |
3.1191 |
1.8146 |
H7 |
1.0834 |
2.2378 |
2.2378 |
1.8146 |
3.1191 |
3.1191 |
| 2.5369 |
2.5369 |
H8 |
2.2378 |
1.0834 |
2.2378 |
3.1191 |
1.8146 |
3.1191 |
2.5369 |
| 2.5369 |
H9 |
2.2378 |
2.2378 |
1.0834 |
3.1191 |
3.1191 |
1.8146 |
2.5369 |
2.5369 |
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Maximum atom distance is 3.1191Å
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 |
118.251 |
|
C1 |
C2 |
H8 |
118.251 |
C1 |
C3 |
H6 |
118.251 |
|
C1 |
C3 |
H9 |
118.251 |
C2 |
C1 |
H4 |
118.251 |
|
C2 |
C1 |
H7 |
118.251 |
C2 |
C3 |
H6 |
118.251 |
|
C2 |
C3 |
H9 |
118.251 |
C3 |
C1 |
H4 |
118.251 |
|
C3 |
C1 |
H7 |
118.251 |
C3 |
C2 |
H5 |
118.251 |
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C3 |
C2 |
H8 |
118.251 |
H4 |
C1 |
H7 |
113.737 |
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H5 |
C2 |
H8 |
113.737 |
H6 |
C3 |
H9 |
113.737 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.