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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/LANL2DZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8850 |
0.0000 |
|
-0.6258 |
0.6258 |
0.0000 |
| C2 |
0.7664 |
-0.4425 |
0.0000 |
|
0.8548 |
0.2291 |
0.0000 |
| C3 |
-0.7664 |
-0.4425 |
0.0000 |
|
-0.2291 |
-0.8548 |
0.0000 |
| H4 |
0.0000 |
1.4758 |
0.9114 |
|
-1.0436 |
1.0436 |
0.9114 |
| H5 |
1.2781 |
-0.7379 |
0.9114 |
|
1.4256 |
0.3820 |
0.9114 |
| H6 |
-1.2781 |
-0.7379 |
0.9114 |
|
-0.3820 |
-1.4256 |
0.9114 |
| H7 |
0.0000 |
1.4758 |
-0.9114 |
|
-1.0436 |
1.0436 |
-0.9114 |
| H8 |
1.2781 |
-0.7379 |
-0.9114 |
|
1.4256 |
0.3820 |
-0.9114 |
| H9 |
-1.2781 |
-0.7379 |
-0.9114 |
|
-0.3820 |
-1.4256 |
-0.9114 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5328 |
1.5328 |
1.0862 |
2.2579 |
2.2579 |
1.0862 |
2.2579 |
2.2579 |
| C2 |
1.5328 |
|
1.5328 |
2.2579 |
1.0862 |
2.2579 |
2.2579 |
1.0862 |
2.2579 |
| C3 |
1.5328 |
1.5328 |
| 2.2579 |
2.2579 |
1.0862 |
2.2579 |
2.2579 |
1.0862 |
| H4 |
1.0862 |
2.2579 |
2.2579 |
| 2.5562 |
2.5562 |
1.8228 |
3.1396 |
3.1396 |
| H5 |
2.2579 |
1.0862 |
2.2579 |
2.5562 |
| 2.5562 |
3.1396 |
1.8228 |
3.1396 |
| H6 |
2.2579 |
2.2579 |
1.0862 |
2.5562 |
2.5562 |
| 3.1396 |
3.1396 |
1.8228 |
| H7 |
1.0862 |
2.2579 |
2.2579 |
1.8228 |
3.1396 |
3.1396 |
| 2.5562 |
2.5562 |
| H8 |
2.2579 |
1.0862 |
2.2579 |
3.1396 |
1.8228 |
3.1396 |
2.5562 |
| 2.5562 |
| H9 |
2.2579 |
2.2579 |
1.0862 |
3.1396 |
3.1396 |
1.8228 |
2.5562 |
2.5562 |
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Maximum atom distance is 3.1396Å
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 |
118.105 |
|
C1 |
C2 |
H8 |
118.105 |
|
C1 |
C3 |
H6 |
118.105 |
|
C1 |
C3 |
H9 |
118.105 |
|
C2 |
C1 |
H4 |
118.105 |
|
C2 |
C1 |
H7 |
118.105 |
|
C2 |
C3 |
H6 |
118.105 |
|
C2 |
C3 |
H9 |
118.105 |
|
C3 |
C1 |
H4 |
118.105 |
|
C3 |
C1 |
H7 |
118.105 |
|
C3 |
C2 |
H5 |
118.105 |
|
C3 |
C2 |
H8 |
118.105 |
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H4 |
C1 |
H7 |
114.091 |
|
H5 |
C2 |
H8 |
114.091 |
|
H6 |
C3 |
H9 |
114.091 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.