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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=
MP4=FULL/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1756 |
0.2080 |
0.0000 |
|
-1.1787 |
-0.1901 |
0.0000 |
C2 |
0.0000 |
0.5170 |
0.0000 |
|
-0.0079 |
-0.5169 |
0.0000 |
C3 |
-1.4020 |
0.9020 |
0.0000 |
|
1.3880 |
-0.9233 |
0.0000 |
Cl4 |
2.7593 |
-0.2172 |
0.0000 |
|
-2.7557 |
0.2593 |
0.0000 |
Cl5 |
-2.4857 |
-0.5313 |
0.0000 |
|
2.4935 |
0.4933 |
0.0000 |
H6 |
-1.6471 |
1.4814 |
0.8859 |
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1.6243 |
-1.5063 |
0.8859 |
H7 |
-1.6471 |
1.4814 |
-0.8859 |
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1.6243 |
-1.5063 |
-0.8859 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
H6 |
H7 |
C1 |
|
1.2155 |
2.6694 |
1.6398 |
3.7352 |
3.2209 |
3.2209 |
C2 |
1.2155 |
|
1.4539 |
2.8554 |
2.6977 |
2.1043 |
2.1043 |
C3 |
2.6694 |
1.4539 |
| 4.3092 |
1.7969 |
1.0865 |
1.0865 |
Cl4 |
1.6398 |
2.8554 |
4.3092 |
| 5.2544 |
4.8049 |
4.8049 |
Cl5 |
3.7352 |
2.6977 |
1.7969 |
5.2544 |
| 2.3535 |
2.3535 |
H6 |
3.2209 |
2.1043 |
1.0865 |
4.8049 |
2.3535 |
| 1.7718 |
H7 |
3.2209 |
2.1043 |
1.0865 |
4.8049 |
2.3535 |
1.7718 |
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Maximum atom distance is 5.2544Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
179.366 |
|
C2 |
C1 |
Cl4 |
179.693 |
C2 |
C3 |
Cl5 |
111.735 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
H6 |
111.025 |
|
C2 |
C3 |
H7 |
111.025 |
Cl5 |
C3 |
H6 |
106.812 |
|
Cl5 |
C3 |
H7 |
106.812 |
H6 |
C3 |
H7 |
109.245 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.