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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
MP2/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5008 |
0.6417 |
0.0000 |
|
-1.5829 |
0.3983 |
0.0000 |
| C2 |
0.0000 |
0.8118 |
0.0000 |
|
-0.4916 |
-0.6460 |
0.0000 |
| H3 |
1.9756 |
1.6228 |
0.0000 |
|
-2.5549 |
-0.0949 |
0.0000 |
| H4 |
1.8256 |
0.0971 |
0.8829 |
|
-1.5116 |
1.0283 |
0.8829 |
| H5 |
1.8256 |
0.0971 |
-0.8829 |
|
-1.5116 |
1.0283 |
-0.8829 |
| Cl6 |
-0.8198 |
-0.7770 |
0.0000 |
|
1.1229 |
0.1218 |
0.0000 |
| H7 |
-0.3474 |
1.3352 |
0.8851 |
|
-0.5321 |
-1.2729 |
0.8851 |
| H8 |
-0.3474 |
1.3352 |
-0.8851 |
|
-0.5321 |
-1.2729 |
-0.8851 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5104 |
1.0899 |
1.0870 |
1.0870 |
2.7199 |
2.1634 |
2.1634 |
| C2 |
1.5104 |
| 2.1356 |
2.1502 |
2.1502 |
1.7878 |
1.0854 |
1.0854 |
| H3 |
1.0899 |
2.1356 |
| 1.7691 |
1.7691 |
3.6841 |
2.5025 |
2.5025 |
| H4 |
1.0870 |
2.1502 |
1.7691 |
| 1.7658 |
2.9227 |
2.5010 |
3.0628 |
| H5 |
1.0870 |
2.1502 |
1.7691 |
1.7658 |
| 2.9227 |
3.0628 |
2.5010 |
| Cl6 |
2.7199 |
1.7878 |
3.6841 |
2.9227 |
2.9227 |
| 2.3383 |
2.3383 |
| H7 |
2.1634 |
1.0854 |
2.5025 |
2.5010 |
3.0628 |
2.3383 |
| 1.7702 |
| H8 |
2.1634 |
1.0854 |
2.5025 |
3.0628 |
2.5010 |
2.3383 |
1.7702 |
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Maximum atom distance is 3.6841Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.829 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.861 |
|
C1 |
C2 |
H8 |
111.861 |
|
C2 |
C1 |
H3 |
109.357 |
|
C2 |
C1 |
H4 |
110.693 |
|
C2 |
C1 |
H5 |
110.693 |
|
H3 |
C1 |
H4 |
108.710 |
|
H3 |
C1 |
H5 |
108.710 |
|
H4 |
C1 |
H5 |
108.629 |
|
Cl6 |
C2 |
H7 |
106.366 |
|
Cl6 |
C2 |
H8 |
106.366 |
|
H7 |
C2 |
H8 |
109.267 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.