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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=
M06-2X/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.6659 |
1.9867 |
0.0000 |
|
-0.9719 |
-1.3530 |
1.9867 |
| C2 |
-0.7437 |
1.2078 |
0.0000 |
|
-0.4339 |
-0.6040 |
1.2078 |
| C3 |
0.3903 |
0.2991 |
0.0000 |
|
0.2277 |
0.3170 |
0.2991 |
| Cl4 |
0.3903 |
-0.7199 |
1.4730 |
|
1.4241 |
-0.5423 |
-0.7199 |
| Cl5 |
0.3903 |
-0.7199 |
-1.4730 |
|
-0.9686 |
1.1764 |
-0.7199 |
| H6 |
-2.4936 |
2.6696 |
0.0000 |
|
-1.4548 |
-2.0253 |
2.6696 |
| H7 |
1.3382 |
0.8458 |
0.0000 |
|
0.7807 |
1.0869 |
0.8458 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2071 |
2.6601 |
3.7045 |
3.7045 |
1.0731 |
3.2134 |
| C2 |
1.2071 |
|
1.4532 |
2.6780 |
2.6780 |
2.2802 |
2.1132 |
| C3 |
2.6601 |
1.4532 |
| 1.7911 |
1.7911 |
3.7332 |
1.0943 |
| Cl4 |
3.7045 |
2.6780 |
1.7911 |
| 2.9460 |
4.6879 |
2.3494 |
| Cl5 |
3.7045 |
2.6780 |
1.7911 |
2.9460 |
| 4.6879 |
2.3494 |
| H6 |
1.0731 |
2.2802 |
3.7332 |
4.6879 |
4.6879 |
| 4.2438 |
| H7 |
3.2134 |
2.1132 |
1.0943 |
2.3494 |
2.3494 |
4.2438 |
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Maximum atom distance is 4.6879Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
178.518 |
|
C2 |
C3 |
Cl4 |
110.840 |
|
C2 |
C3 |
Cl5 |
110.840 |
|
Cl4 |
C3 |
Cl5 |
110.652 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H6 |
179.334 |
|
C2 |
C3 |
H7 |
111.316 |
|
Cl4 |
C3 |
H7 |
106.515 |
|
Cl5 |
C3 |
H7 |
106.515 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.