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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
B3LYP/3-21G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8804 |
0.0000 |
|
0.8804 |
0.0000 |
0.0000 |
| C2 |
0.7625 |
-0.4402 |
0.0000 |
|
-0.4402 |
0.7625 |
0.0000 |
| C3 |
-0.7625 |
-0.4402 |
0.0000 |
|
-0.4402 |
-0.7625 |
0.0000 |
| H4 |
0.0000 |
1.4628 |
0.9135 |
|
1.4628 |
0.0000 |
0.9135 |
| H5 |
1.2668 |
-0.7314 |
0.9135 |
|
-0.7314 |
1.2668 |
0.9135 |
| H6 |
-1.2668 |
-0.7314 |
0.9135 |
|
-0.7314 |
-1.2668 |
0.9135 |
| H7 |
0.0000 |
1.4628 |
-0.9135 |
|
1.4628 |
0.0000 |
-0.9135 |
| H8 |
1.2668 |
-0.7314 |
-0.9135 |
|
-0.7314 |
1.2668 |
-0.9135 |
| H9 |
-1.2668 |
-0.7314 |
-0.9135 |
|
-0.7314 |
-1.2668 |
-0.9135 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5250 |
1.5250 |
1.0833 |
2.2444 |
2.2444 |
1.0833 |
2.2444 |
2.2444 |
| C2 |
1.5250 |
|
1.5250 |
2.2444 |
1.0833 |
2.2444 |
2.2444 |
1.0833 |
2.2444 |
| C3 |
1.5250 |
1.5250 |
| 2.2444 |
2.2444 |
1.0833 |
2.2444 |
2.2444 |
1.0833 |
| H4 |
1.0833 |
2.2444 |
2.2444 |
| 2.5336 |
2.5336 |
1.8270 |
3.1236 |
3.1236 |
| H5 |
2.2444 |
1.0833 |
2.2444 |
2.5336 |
| 2.5336 |
3.1236 |
1.8270 |
3.1236 |
| H6 |
2.2444 |
2.2444 |
1.0833 |
2.5336 |
2.5336 |
| 3.1236 |
3.1236 |
1.8270 |
| H7 |
1.0833 |
2.2444 |
2.2444 |
1.8270 |
3.1236 |
3.1236 |
| 2.5336 |
2.5336 |
| H8 |
2.2444 |
1.0833 |
2.2444 |
3.1236 |
1.8270 |
3.1236 |
2.5336 |
| 2.5336 |
| H9 |
2.2444 |
2.2444 |
1.0833 |
3.1236 |
3.1236 |
1.8270 |
2.5336 |
2.5336 |
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Maximum atom distance is 3.1236Å
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 |
117.744 |
|
C1 |
C2 |
H8 |
117.744 |
|
C1 |
C3 |
H6 |
117.744 |
|
C1 |
C3 |
H9 |
117.744 |
|
C2 |
C1 |
H4 |
117.744 |
|
C2 |
C1 |
H7 |
117.744 |
|
C2 |
C3 |
H6 |
117.744 |
|
C2 |
C3 |
H9 |
117.744 |
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C3 |
C1 |
H4 |
117.744 |
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C3 |
C1 |
H7 |
117.744 |
|
C3 |
C2 |
H5 |
117.744 |
|
C3 |
C2 |
H8 |
117.744 |
|
H4 |
C1 |
H7 |
114.968 |
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H5 |
C2 |
H8 |
114.968 |
|
H6 |
C3 |
H9 |
114.968 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.