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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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Geometry for C3H6 (Cyclopropane)
1A1' D3H
1910171554
InChI=1S/C3H6/c1-2-3-1/h1-3H2 INChIKey=LVZWSLJZHVFIQJ-UHFFFAOYSA-N
wB97X-D/6-31G**
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.8685 |
0.0000 |
|
-0.6141 |
0.6141 |
0.0000 |
C2 |
0.7521 |
-0.4342 |
0.0000 |
|
0.8389 |
0.2248 |
0.0000 |
C3 |
-0.7521 |
-0.4342 |
0.0000 |
|
-0.2248 |
-0.8389 |
0.0000 |
H4 |
0.0000 |
1.4573 |
0.9112 |
|
-1.0305 |
1.0305 |
0.9112 |
H5 |
1.2621 |
-0.7287 |
0.9112 |
|
1.4077 |
0.3772 |
0.9112 |
H6 |
-1.2621 |
-0.7287 |
0.9112 |
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-0.3772 |
-1.4077 |
0.9112 |
H7 |
0.0000 |
1.4573 |
-0.9112 |
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-1.0305 |
1.0305 |
-0.9112 |
H8 |
1.2621 |
-0.7287 |
-0.9112 |
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1.4077 |
0.3772 |
-0.9112 |
H9 |
-1.2621 |
-0.7287 |
-0.9112 |
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-0.3772 |
-1.4077 |
-0.9112 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.5043 |
1.5043 |
1.0849 |
2.2302 |
2.2302 |
1.0849 |
2.2302 |
2.2302 |
C2 |
1.5043 |
|
1.5043 |
2.2302 |
1.0849 |
2.2302 |
2.2302 |
1.0849 |
2.2302 |
C3 |
1.5043 |
1.5043 |
| 2.2302 |
2.2302 |
1.0849 |
2.2302 |
2.2302 |
1.0849 |
H4 |
1.0849 |
2.2302 |
2.2302 |
| 2.5242 |
2.5242 |
1.8224 |
3.1133 |
3.1133 |
H5 |
2.2302 |
1.0849 |
2.2302 |
2.5242 |
| 2.5242 |
3.1133 |
1.8224 |
3.1133 |
H6 |
2.2302 |
2.2302 |
1.0849 |
2.5242 |
2.5242 |
| 3.1133 |
3.1133 |
1.8224 |
H7 |
1.0849 |
2.2302 |
2.2302 |
1.8224 |
3.1133 |
3.1133 |
| 2.5242 |
2.5242 |
H8 |
2.2302 |
1.0849 |
2.2302 |
3.1133 |
1.8224 |
3.1133 |
2.5242 |
| 2.5242 |
H9 |
2.2302 |
2.2302 |
1.0849 |
3.1133 |
3.1133 |
1.8224 |
2.5242 |
2.5242 |
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Maximum atom distance is 3.1133Å
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 |
118.037 |
|
C1 |
C2 |
H8 |
118.037 |
C1 |
C3 |
H6 |
118.037 |
|
C1 |
C3 |
H9 |
118.037 |
C2 |
C1 |
H4 |
118.037 |
|
C2 |
C1 |
H7 |
118.037 |
C2 |
C3 |
H6 |
118.037 |
|
C2 |
C3 |
H9 |
118.037 |
C3 |
C1 |
H4 |
118.037 |
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C3 |
C1 |
H7 |
118.037 |
C3 |
C2 |
H5 |
118.037 |
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C3 |
C2 |
H8 |
118.037 |
H4 |
C1 |
H7 |
114.257 |
|
H5 |
C2 |
H8 |
114.257 |
H6 |
C3 |
H9 |
114.257 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.