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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 CH2ClCCCl (1,3-dichloropropyne)
1A' CS
1910171554
InChI=1S/C3H2Cl2/c4-2-1-3-5/h2H2 INChIKey=
B1B95/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1652 |
0.2239 |
0.0000 |
|
-1.1718 |
-0.1863 |
0.0000 |
| C2 |
0.0000 |
0.5148 |
0.0000 |
|
-0.0166 |
-0.5145 |
0.0000 |
| C3 |
-1.3962 |
0.8739 |
0.0000 |
|
1.3674 |
-0.9184 |
0.0000 |
| Cl4 |
2.7441 |
-0.1727 |
0.0000 |
|
-2.7372 |
0.2608 |
0.0000 |
| Cl5 |
-2.4677 |
-0.5673 |
0.0000 |
|
2.4846 |
0.4876 |
0.0000 |
| H6 |
-1.6569 |
1.4515 |
0.8858 |
|
1.6094 |
-1.5040 |
0.8858 |
| H7 |
-1.6569 |
1.4515 |
-0.8858 |
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1.6094 |
-1.5040 |
-0.8858 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2009 |
2.6425 |
1.6280 |
3.7180 |
3.2024 |
3.2024 |
| C2 |
1.2009 |
|
1.4416 |
2.8289 |
2.6945 |
2.0994 |
2.0994 |
| C3 |
2.6425 |
1.4416 |
| 4.2705 |
1.7959 |
1.0891 |
1.0891 |
| Cl4 |
1.6280 |
2.8289 |
4.2705 |
| 5.2267 |
4.7740 |
4.7740 |
| Cl5 |
3.7180 |
2.6945 |
1.7959 |
5.2267 |
| 2.3489 |
2.3489 |
| H6 |
3.2024 |
2.0994 |
1.0891 |
4.7740 |
2.3489 |
| 1.7715 |
| H7 |
3.2024 |
2.0994 |
1.0891 |
4.7740 |
2.3489 |
1.7715 |
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Maximum atom distance is 5.2267Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.592 |
|
C2 |
C1 |
Cl4 |
179.917 |
|
C2 |
C3 |
Cl5 |
112.206 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
111.342 |
|
C2 |
C3 |
H7 |
111.342 |
|
Cl5 |
C3 |
H6 |
106.425 |
|
Cl5 |
C3 |
H7 |
106.425 |
|
H6 |
C3 |
H7 |
108.839 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.