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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=
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1727 |
0.2417 |
0.0000 |
|
-1.1794 |
-0.2063 |
0.0000 |
| C2 |
0.0000 |
0.5371 |
0.0000 |
|
-0.0161 |
-0.5369 |
0.0000 |
| C3 |
-1.3968 |
0.8859 |
0.0000 |
|
1.3695 |
-0.9275 |
0.0000 |
| Cl4 |
2.7583 |
-0.1590 |
0.0000 |
|
-2.7523 |
0.2418 |
0.0000 |
| Cl5 |
-2.4819 |
-0.5993 |
0.0000 |
|
2.4988 |
0.5245 |
0.0000 |
| H6 |
-1.6770 |
1.4513 |
0.8911 |
|
1.6326 |
-1.5010 |
0.8911 |
| H7 |
-1.6770 |
1.4513 |
-0.8911 |
|
1.6326 |
-1.5010 |
-0.8911 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
| C1 |
|
1.2093 |
2.6490 |
1.6355 |
3.7501 |
3.2215 |
3.2215 |
| C2 |
1.2093 |
|
1.4397 |
2.8448 |
2.7297 |
2.1076 |
2.1076 |
| C3 |
2.6490 |
1.4397 |
| 4.2845 |
1.8394 |
1.0919 |
1.0919 |
| Cl4 |
1.6355 |
2.8448 |
4.2845 |
| 5.2588 |
4.8020 |
4.8020 |
| Cl5 |
3.7501 |
2.7297 |
1.8394 |
5.2588 |
| 2.3763 |
2.3763 |
| H6 |
3.2215 |
2.1076 |
1.0919 |
4.8020 |
2.3763 |
| 1.7822 |
| H7 |
3.2215 |
2.1076 |
1.0919 |
4.8020 |
2.3763 |
1.7822 |
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Maximum atom distance is 5.2588Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
179.882 |
|
C2 |
C1 |
Cl4 |
179.962 |
|
C2 |
C3 |
Cl5 |
112.130 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
111.989 |
|
C2 |
C3 |
H7 |
111.989 |
|
Cl5 |
C3 |
H6 |
105.466 |
|
Cl5 |
C3 |
H7 |
105.466 |
|
H6 |
C3 |
H7 |
109.400 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.