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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=
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6453 |
1.9904 |
0.0000 |
|
-0.9513 |
-1.3424 |
1.9904 |
| C2 |
-0.7324 |
1.2093 |
0.0000 |
|
-0.4235 |
-0.5975 |
1.2093 |
| C3 |
0.3847 |
0.2995 |
0.0000 |
|
0.2224 |
0.3138 |
0.2995 |
| Cl4 |
0.3847 |
-0.7205 |
1.4746 |
|
1.4255 |
-0.5388 |
-0.7205 |
| Cl5 |
0.3847 |
-0.7205 |
-1.4746 |
|
-0.9807 |
1.1665 |
-0.7205 |
| H6 |
-2.4588 |
2.6766 |
0.0000 |
|
-1.4217 |
-2.0061 |
2.6766 |
| H7 |
1.3387 |
0.8251 |
0.0000 |
|
0.7741 |
1.0923 |
0.8251 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2015 |
2.6419 |
3.6938 |
3.6938 |
1.0642 |
3.2035 |
| C2 |
1.2015 |
|
1.4406 |
2.6732 |
2.6732 |
2.2657 |
2.1064 |
| C3 |
2.6419 |
1.4406 |
| 1.7930 |
1.7930 |
3.7061 |
1.0893 |
| Cl4 |
3.6938 |
2.6732 |
1.7930 |
| 2.9492 |
4.6690 |
2.3396 |
| Cl5 |
3.6938 |
2.6732 |
1.7930 |
2.9492 |
| 4.6690 |
2.3396 |
| H6 |
1.0642 |
2.2657 |
3.7061 |
4.6690 |
4.6690 |
| 4.2248 |
| H7 |
3.2035 |
2.1064 |
1.0893 |
2.3396 |
2.3396 |
4.2248 |
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Maximum atom distance is 4.6690Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.611 |
|
C2 |
C3 |
Cl4 |
111.054 |
|
C2 |
C3 |
Cl5 |
111.054 |
|
Cl4 |
C3 |
Cl5 |
110.655 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.601 |
|
C2 |
C3 |
H7 |
111.990 |
|
Cl4 |
C3 |
H7 |
105.932 |
|
Cl5 |
C3 |
H7 |
105.932 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.