|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H6 (Cyclopropane)
1A1' D3H
1910171554
InChI=1S/C3H6/c1-2-3-1/h1-3H2 INChIKey=LVZWSLJZHVFIQJ-UHFFFAOYSA-N
BLYP/TZVP
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8763 |
0.0000 |
|
-0.2771 |
0.8313 |
0.0000 |
| C2 |
0.7589 |
-0.4381 |
0.0000 |
|
0.8585 |
-0.1757 |
0.0000 |
| C3 |
-0.7589 |
-0.4381 |
0.0000 |
|
-0.5814 |
-0.6556 |
0.0000 |
| H4 |
0.0000 |
1.4676 |
0.9141 |
|
-0.4641 |
1.3923 |
0.9141 |
| H5 |
1.2710 |
-0.7338 |
0.9141 |
|
1.4378 |
-0.2942 |
0.9141 |
| H6 |
-1.2710 |
-0.7338 |
0.9141 |
|
-0.9737 |
-1.0981 |
0.9141 |
| H7 |
0.0000 |
1.4676 |
-0.9141 |
|
-0.4641 |
1.3923 |
-0.9141 |
| H8 |
1.2710 |
-0.7338 |
-0.9141 |
|
1.4378 |
-0.2942 |
-0.9141 |
| H9 |
-1.2710 |
-0.7338 |
-0.9141 |
|
-0.9737 |
-1.0981 |
-0.9141 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5177 |
1.5177 |
1.0887 |
2.2457 |
2.2457 |
1.0887 |
2.2457 |
2.2457 |
| C2 |
1.5177 |
|
1.5177 |
2.2457 |
1.0887 |
2.2457 |
2.2457 |
1.0887 |
2.2457 |
| C3 |
1.5177 |
1.5177 |
| 2.2457 |
2.2457 |
1.0887 |
2.2457 |
2.2457 |
1.0887 |
| H4 |
1.0887 |
2.2457 |
2.2457 |
| 2.5420 |
2.5420 |
1.8282 |
3.1311 |
3.1311 |
| H5 |
2.2457 |
1.0887 |
2.2457 |
2.5420 |
| 2.5420 |
3.1311 |
1.8282 |
3.1311 |
| H6 |
2.2457 |
2.2457 |
1.0887 |
2.5420 |
2.5420 |
| 3.1311 |
3.1311 |
1.8282 |
| H7 |
1.0887 |
2.2457 |
2.2457 |
1.8282 |
3.1311 |
3.1311 |
| 2.5420 |
2.5420 |
| H8 |
2.2457 |
1.0887 |
2.2457 |
3.1311 |
1.8282 |
3.1311 |
2.5420 |
| 2.5420 |
| H9 |
2.2457 |
2.2457 |
1.0887 |
3.1311 |
3.1311 |
1.8282 |
2.5420 |
2.5420 |
|
Maximum atom distance is 3.1311Å
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 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
118.060 |
|
C1 |
C2 |
H8 |
118.060 |
|
C1 |
C3 |
H6 |
118.060 |
|
C1 |
C3 |
H9 |
118.060 |
|
C2 |
C1 |
H4 |
118.060 |
|
C2 |
C1 |
H7 |
118.060 |
|
C2 |
C3 |
H6 |
118.060 |
|
C2 |
C3 |
H9 |
118.060 |
|
C3 |
C1 |
H4 |
118.060 |
|
C3 |
C1 |
H7 |
118.060 |
|
C3 |
C2 |
H5 |
118.060 |
|
C3 |
C2 |
H8 |
118.060 |
|
H4 |
C1 |
H7 |
114.200 |
|
H5 |
C2 |
H8 |
114.200 |
|
H6 |
C3 |
H9 |
114.200 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.