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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
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5304 |
0.6886 |
0.0000 |
|
-1.6269 |
0.4116 |
0.0000 |
| C2 |
0.0000 |
0.8492 |
0.0000 |
|
-0.5277 |
-0.6653 |
0.0000 |
| H3 |
1.9993 |
1.6893 |
0.0000 |
|
-2.6161 |
-0.0809 |
0.0000 |
| H4 |
1.8635 |
0.1423 |
0.8953 |
|
-1.5483 |
1.0467 |
0.8953 |
| H5 |
1.8635 |
0.1423 |
-0.8953 |
|
-1.5483 |
1.0467 |
-0.8953 |
| Cl6 |
-0.8342 |
-0.8191 |
0.0000 |
|
1.1626 |
0.1233 |
0.0000 |
| H7 |
-0.3638 |
1.3624 |
0.8995 |
|
-0.5617 |
-1.2934 |
0.8995 |
| H8 |
-0.3638 |
1.3624 |
-0.8995 |
|
-0.5617 |
-1.2934 |
-0.8995 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5388 |
1.1051 |
1.1004 |
1.1004 |
2.8043 |
2.2025 |
2.2025 |
| C2 |
1.5388 |
| 2.1686 |
2.1849 |
2.1849 |
1.8652 |
1.0976 |
1.0976 |
| H3 |
1.1051 |
2.1686 |
| 1.7925 |
1.7925 |
3.7842 |
2.5495 |
2.5495 |
| H4 |
1.1004 |
2.1849 |
1.7925 |
| 1.7905 |
3.0005 |
2.5396 |
3.1097 |
| H5 |
1.1004 |
2.1849 |
1.7925 |
1.7905 |
| 3.0005 |
3.1097 |
2.5396 |
| Cl6 |
2.8043 |
1.8652 |
3.7842 |
3.0005 |
3.0005 |
| 2.4061 |
2.4061 |
| H7 |
2.2025 |
1.0976 |
2.5495 |
2.5396 |
3.1097 |
2.4061 |
| 1.7989 |
| H8 |
2.2025 |
1.0976 |
2.5495 |
3.1097 |
2.5396 |
2.4061 |
1.7989 |
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Maximum atom distance is 3.7842Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.575 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.236 |
|
C1 |
C2 |
H8 |
112.236 |
|
C2 |
C1 |
H3 |
109.116 |
|
C2 |
C1 |
H4 |
110.663 |
|
C2 |
C1 |
H5 |
110.663 |
|
H3 |
C1 |
H4 |
108.731 |
|
H3 |
C1 |
H5 |
108.731 |
|
H4 |
C1 |
H5 |
108.891 |
|
Cl6 |
C2 |
H7 |
105.662 |
|
Cl6 |
C2 |
H8 |
105.662 |
|
H7 |
C2 |
H8 |
110.064 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.