|
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
B2PLYP/6-31G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8692 |
0.0000 |
|
-0.5047 |
0.7077 |
0.0000 |
| C2 |
0.7528 |
-0.4346 |
0.0000 |
|
0.8652 |
0.0832 |
0.0000 |
| C3 |
-0.7528 |
-0.4346 |
0.0000 |
|
-0.3606 |
-0.7909 |
0.0000 |
| H4 |
0.0000 |
1.4574 |
0.9088 |
|
-0.8462 |
1.1866 |
0.9088 |
| H5 |
1.2622 |
-0.7287 |
0.9088 |
|
1.4507 |
0.1395 |
0.9088 |
| H6 |
-1.2622 |
-0.7287 |
0.9088 |
|
-0.6046 |
-1.3261 |
0.9088 |
| H7 |
0.0000 |
1.4574 |
-0.9088 |
|
-0.8462 |
1.1866 |
-0.9088 |
| H8 |
1.2622 |
-0.7287 |
-0.9088 |
|
1.4507 |
0.1395 |
-0.9088 |
| H9 |
-1.2622 |
-0.7287 |
-0.9088 |
|
-0.6046 |
-1.3261 |
-0.9088 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5055 |
1.5055 |
1.0826 |
2.2299 |
2.2299 |
1.0826 |
2.2299 |
2.2299 |
| C2 |
1.5055 |
|
1.5055 |
2.2299 |
1.0826 |
2.2299 |
2.2299 |
1.0826 |
2.2299 |
| C3 |
1.5055 |
1.5055 |
| 2.2299 |
2.2299 |
1.0826 |
2.2299 |
2.2299 |
1.0826 |
| H4 |
1.0826 |
2.2299 |
2.2299 |
| 2.5243 |
2.5243 |
1.8177 |
3.1107 |
3.1107 |
| H5 |
2.2299 |
1.0826 |
2.2299 |
2.5243 |
| 2.5243 |
3.1107 |
1.8177 |
3.1107 |
| H6 |
2.2299 |
2.2299 |
1.0826 |
2.5243 |
2.5243 |
| 3.1107 |
3.1107 |
1.8177 |
| H7 |
1.0826 |
2.2299 |
2.2299 |
1.8177 |
3.1107 |
3.1107 |
| 2.5243 |
2.5243 |
| H8 |
2.2299 |
1.0826 |
2.2299 |
3.1107 |
1.8177 |
3.1107 |
2.5243 |
| 2.5243 |
| H9 |
2.2299 |
2.2299 |
1.0826 |
3.1107 |
3.1107 |
1.8177 |
2.5243 |
2.5243 |
|
Maximum atom distance is 3.1107Å
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 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
118.070 |
|
C1 |
C2 |
H8 |
118.070 |
|
C1 |
C3 |
H6 |
118.070 |
|
C1 |
C3 |
H9 |
118.070 |
|
C2 |
C1 |
H4 |
118.070 |
|
C2 |
C1 |
H7 |
118.070 |
|
C2 |
C3 |
H6 |
118.070 |
|
C2 |
C3 |
H9 |
118.070 |
|
C3 |
C1 |
H4 |
118.070 |
|
C3 |
C1 |
H7 |
118.070 |
|
C3 |
C2 |
H5 |
118.070 |
|
C3 |
C2 |
H8 |
118.070 |
|
H4 |
C1 |
H7 |
114.176 |
|
H5 |
C2 |
H8 |
114.176 |
|
H6 |
C3 |
H9 |
114.176 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.