|
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 C2H3Cl (Ethene, chloro-)
1A' CS
1910171554
InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 INChIKey=BZHJMEDXRYGGRV-UHFFFAOYSA-N
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7575 |
0.0000 |
|
0.5852 |
0.4810 |
0.0000 |
| C2 |
1.2939 |
1.0386 |
0.0000 |
|
-0.0192 |
1.6591 |
0.0000 |
| Cl3 |
-0.6264 |
-0.8604 |
0.0000 |
|
-0.2669 |
-1.0303 |
0.0000 |
| H4 |
-0.7820 |
1.5065 |
0.0000 |
|
1.6604 |
0.3525 |
0.0000 |
| H5 |
2.0554 |
0.2685 |
0.0000 |
|
-1.0977 |
1.7583 |
0.0000 |
| H6 |
1.6124 |
2.0746 |
0.0000 |
|
0.5789 |
2.5629 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3241 |
1.7350 |
1.0828 |
2.1127 |
2.0819 |
| C2 |
1.3241 |
| 2.7008 |
2.1280 |
1.0830 |
1.0838 |
| Cl3 |
1.7350 |
2.7008 |
| 2.3720 |
2.9097 |
3.6914 |
| H4 |
1.0828 |
2.1280 |
2.3720 |
| 3.0957 |
2.4608 |
| H5 |
2.1127 |
1.0830 |
2.9097 |
3.0957 |
| 1.8596 |
| H6 |
2.0819 |
1.0838 |
3.6914 |
2.4608 |
1.8596 |
|
Maximum atom distance is 3.6914Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
123.424 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.414 |
|
C1 |
C2 |
H6 |
119.344 |
|
C2 |
C1 |
H4 |
123.975 |
|
Cl3 |
C1 |
H4 |
112.602 |
|
H5 |
C2 |
H6 |
118.242 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.