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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 CH3CH2Cl (Ethyl chloride)
1A' CS
1910171554
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 INChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N
PBE1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5051 |
0.6601 |
0.0000 |
|
-1.5943 |
0.3989 |
0.0000 |
| C2 |
0.0000 |
0.8106 |
0.0000 |
|
-0.4961 |
-0.6411 |
0.0000 |
| H3 |
1.9702 |
1.6531 |
0.0000 |
|
-2.5698 |
-0.1018 |
0.0000 |
| H4 |
1.8463 |
0.1193 |
0.8872 |
|
-1.5332 |
1.0355 |
0.8872 |
| H5 |
1.8463 |
0.1193 |
-0.8872 |
|
-1.5332 |
1.0355 |
-0.8872 |
| Cl6 |
-0.8226 |
-0.7880 |
0.0000 |
|
1.1328 |
0.1198 |
0.0000 |
| H7 |
-0.3545 |
1.3395 |
0.8873 |
|
-0.5393 |
-1.2764 |
0.8873 |
| H8 |
-0.3545 |
1.3395 |
-0.8873 |
|
-0.5393 |
-1.2764 |
-0.8873 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5126 |
1.0965 |
1.0937 |
1.0937 |
2.7413 |
2.1696 |
2.1696 |
| C2 |
1.5126 |
| 2.1427 |
2.1619 |
2.1619 |
1.7978 |
1.0921 |
1.0921 |
| H3 |
1.0965 |
2.1427 |
| 1.7762 |
1.7762 |
3.7092 |
2.5080 |
2.5080 |
| H4 |
1.0937 |
2.1619 |
1.7762 |
| 1.7744 |
2.9552 |
2.5165 |
3.0792 |
| H5 |
1.0937 |
2.1619 |
1.7762 |
1.7744 |
| 2.9552 |
3.0792 |
2.5165 |
| Cl6 |
2.7413 |
1.7978 |
3.7092 |
2.9552 |
2.9552 |
| 2.3521 |
2.3521 |
| H7 |
2.1696 |
1.0921 |
2.5080 |
2.5165 |
3.0792 |
2.3521 |
| 1.7746 |
| H8 |
2.1696 |
1.0921 |
2.5080 |
3.0792 |
2.5165 |
2.3521 |
1.7746 |
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Maximum atom distance is 3.7092Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.519 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.790 |
|
C1 |
C2 |
H8 |
111.790 |
|
C2 |
C1 |
H3 |
109.389 |
|
C2 |
C1 |
H4 |
111.079 |
|
C2 |
C1 |
H5 |
111.079 |
|
H3 |
C1 |
H4 |
108.388 |
|
H3 |
C1 |
H5 |
108.388 |
|
H4 |
C1 |
H5 |
108.436 |
|
Cl6 |
C2 |
H7 |
106.385 |
|
Cl6 |
C2 |
H8 |
106.385 |
|
H7 |
C2 |
H8 |
108.671 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.