|
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 CHCl2CCH (3,3-dichloropropyne)
1A' CS
1910171554
InChI=1S/C3H2Cl2/c1-2-3(4)5/h1,3H INChIKey=
PBE1PBE/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6406 |
1.9834 |
0.0000 |
|
-0.9310 |
-1.3509 |
1.9834 |
| C2 |
-0.7314 |
1.2043 |
0.0000 |
|
-0.4150 |
-0.6022 |
1.2043 |
| C3 |
0.3839 |
0.2932 |
0.0000 |
|
0.2178 |
0.3161 |
0.2932 |
| Cl4 |
0.3839 |
-0.7171 |
1.4642 |
|
1.4234 |
-0.5147 |
-0.7171 |
| Cl5 |
0.3839 |
-0.7171 |
-1.4642 |
|
-0.9878 |
1.1469 |
-0.7171 |
| H6 |
-2.4542 |
2.6697 |
0.0000 |
|
-1.3926 |
-2.0208 |
2.6697 |
| H7 |
1.3310 |
0.8270 |
0.0000 |
|
0.7553 |
1.0960 |
0.8270 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.1974 |
2.6374 |
3.6790 |
3.6790 |
1.0644 |
3.1887 |
| C2 |
1.1974 |
|
1.4401 |
2.6607 |
2.6607 |
2.2618 |
2.0966 |
| C3 |
2.6374 |
1.4401 |
| 1.7789 |
1.7789 |
3.7017 |
1.0872 |
| Cl4 |
3.6790 |
2.6607 |
1.7789 |
| 2.9283 |
4.6550 |
2.3292 |
| Cl5 |
3.6790 |
2.6607 |
1.7789 |
2.9283 |
| 4.6550 |
2.3292 |
| H6 |
1.0644 |
2.2618 |
3.7017 |
4.6550 |
4.6550 |
| 4.2099 |
| H7 |
3.1887 |
2.0966 |
1.0872 |
2.3292 |
2.3292 |
4.2099 |
|
Maximum atom distance is 4.6550Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.654 |
|
C2 |
C3 |
Cl4 |
111.057 |
|
C2 |
C3 |
Cl5 |
111.057 |
|
Cl4 |
C3 |
Cl5 |
110.788 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.557 |
|
C2 |
C3 |
H7 |
111.346 |
|
Cl4 |
C3 |
H7 |
106.192 |
|
Cl5 |
C3 |
H7 |
106.192 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.