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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=
B2PLYP=FULLultrafine/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6538 |
2.0477 |
0.0000 |
|
-0.9608 |
-1.3460 |
2.0477 |
| C2 |
-0.7272 |
1.2556 |
0.0000 |
|
-0.4225 |
-0.5918 |
1.2556 |
| C3 |
0.3851 |
0.3461 |
0.0000 |
|
0.2237 |
0.3134 |
0.3461 |
| Cl4 |
0.3851 |
-0.7486 |
1.5357 |
|
1.4736 |
-0.5789 |
-0.7486 |
| Cl5 |
0.3851 |
-0.7486 |
-1.5357 |
|
-1.0262 |
1.2057 |
-0.7486 |
| H6 |
-2.4738 |
2.7277 |
0.0000 |
|
-1.4373 |
-2.0135 |
2.7277 |
| H7 |
1.3572 |
0.8279 |
0.0000 |
|
0.7885 |
1.1046 |
0.8279 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2190 |
2.6556 |
3.7861 |
3.7861 |
1.0654 |
3.2486 |
| C2 |
1.2190 |
|
1.4368 |
2.7591 |
2.7591 |
2.2843 |
2.1278 |
| C3 |
2.6556 |
1.4368 |
| 1.8859 |
1.8859 |
3.7209 |
1.0849 |
| Cl4 |
3.7861 |
2.7591 |
1.8859 |
| 3.0714 |
4.7557 |
2.4059 |
| Cl5 |
3.7861 |
2.7591 |
1.8859 |
3.0714 |
| 4.7557 |
2.4059 |
| H6 |
1.0654 |
2.2843 |
3.7209 |
4.7557 |
4.7557 |
| 4.2762 |
| H7 |
3.2486 |
2.1278 |
1.0849 |
2.4059 |
2.4059 |
4.2762 |
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Maximum atom distance is 4.7557Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.753 |
|
C2 |
C3 |
Cl4 |
111.558 |
|
C2 |
C3 |
Cl5 |
111.558 |
|
Cl4 |
C3 |
Cl5 |
109.037 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.146 |
|
C2 |
C3 |
H7 |
114.362 |
|
Cl4 |
C3 |
H7 |
104.936 |
|
Cl5 |
C3 |
H7 |
104.936 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.