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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
PM6
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
1.4953 |
0.6180 |
0.0000 |
| C2 |
0.0000 |
0.8320 |
0.0000 |
| H3 |
2.0366 |
1.5734 |
0.0000 |
| H4 |
1.8262 |
0.0509 |
0.8819 |
| H5 |
1.8262 |
0.0509 |
-0.8819 |
| Cl6 |
-0.8214 |
-0.7717 |
0.0000 |
| H7 |
-0.3487 |
1.3720 |
0.8998 |
| H8 |
-0.3487 |
1.3720 |
-0.8998 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5106 |
1.0980 |
1.0994 |
1.0994 |
2.7015 |
2.1860 |
2.1860 |
| C2 |
1.5106 |
| 2.1673 |
2.1732 |
2.1732 |
1.8018 |
1.1058 |
1.1058 |
| H3 |
1.0980 |
2.1673 |
| 1.7719 |
1.7719 |
3.6969 |
2.5573 |
2.5573 |
| H4 |
1.0994 |
2.1732 |
1.7719 |
| 1.7637 |
2.9093 |
2.5448 |
3.1064 |
| H5 |
1.0994 |
2.1732 |
1.7719 |
1.7637 |
| 2.9093 |
3.1064 |
2.5448 |
| Cl6 |
2.7015 |
1.8018 |
3.6969 |
2.9093 |
2.9093 |
| 2.3725 |
2.3725 |
| H7 |
2.1860 |
1.1058 |
2.5573 |
2.5448 |
3.1064 |
2.3725 |
| 1.7996 |
| H8 |
2.1860 |
1.1058 |
2.5573 |
3.1064 |
2.5448 |
2.3725 |
1.7996 |
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Maximum atom distance is 3.6969Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
108.977 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.418 |
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C1 |
C2 |
H8 |
112.418 |
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C2 |
C1 |
H3 |
111.388 |
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C2 |
C1 |
H4 |
111.777 |
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C2 |
C1 |
H5 |
111.777 |
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H3 |
C1 |
H4 |
107.484 |
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H3 |
C1 |
H5 |
107.484 |
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H4 |
C1 |
H5 |
106.665 |
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Cl6 |
C2 |
H7 |
106.912 |
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Cl6 |
C2 |
H8 |
106.912 |
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H7 |
C2 |
H8 |
108.912 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.