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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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Geometry for CHCl2CCH (3,3-dichloropropyne)
1A' CS
1910171554
InChI=1S/C3H2Cl2/c1-2-3(4)5/h1,3H INChIKey=
PBE1PBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6238 |
2.0084 |
0.0000 |
|
-0.9429 |
-1.3220 |
2.0084 |
| C2 |
-0.7322 |
1.2055 |
0.0000 |
|
-0.4252 |
-0.5961 |
1.2055 |
| C3 |
0.3810 |
0.2932 |
0.0000 |
|
0.2212 |
0.3102 |
0.2932 |
| Cl4 |
0.3810 |
-0.7227 |
1.4739 |
|
1.4212 |
-0.5457 |
-0.7227 |
| Cl5 |
0.3810 |
-0.7227 |
-1.4739 |
|
-0.9787 |
1.1661 |
-0.7227 |
| H6 |
-2.4331 |
2.7018 |
0.0000 |
|
-1.4129 |
-1.9809 |
2.7018 |
| H7 |
1.3288 |
0.8269 |
0.0000 |
|
0.7716 |
1.0818 |
0.8269 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.1999 |
2.6384 |
3.6946 |
3.6946 |
1.0657 |
3.1802 |
| C2 |
1.1999 |
|
1.4393 |
2.6701 |
2.6701 |
2.2654 |
2.0954 |
| C3 |
2.6384 |
1.4393 |
| 1.7901 |
1.7901 |
3.7042 |
1.0877 |
| Cl4 |
3.6946 |
2.6701 |
1.7901 |
| 2.9478 |
4.6710 |
2.3392 |
| Cl5 |
3.6946 |
2.6701 |
1.7901 |
2.9478 |
| 4.6710 |
2.3392 |
| H6 |
1.0657 |
2.2654 |
3.7042 |
4.6710 |
4.6710 |
| 4.2033 |
| H7 |
3.1802 |
2.0954 |
1.0877 |
2.3392 |
2.3392 |
4.2033 |
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Maximum atom distance is 4.6710Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
177.335 |
|
C2 |
C3 |
Cl4 |
111.082 |
|
C2 |
C3 |
Cl5 |
111.082 |
|
Cl4 |
C3 |
Cl5 |
110.850 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
178.591 |
|
C2 |
C3 |
H7 |
111.280 |
|
Cl4 |
C3 |
H7 |
106.167 |
|
Cl5 |
C3 |
H7 |
106.167 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.