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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
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5107 |
0.6737 |
0.0000 |
|
-1.6058 |
0.3964 |
0.0000 |
| C2 |
0.0000 |
0.8193 |
0.0000 |
|
-0.5033 |
-0.6465 |
0.0000 |
| H3 |
1.9712 |
1.6684 |
0.0000 |
|
-2.5803 |
-0.1055 |
0.0000 |
| H4 |
1.8542 |
0.1348 |
0.8865 |
|
-1.5459 |
1.0327 |
0.8865 |
| H5 |
1.8542 |
0.1348 |
-0.8865 |
|
-1.5459 |
1.0327 |
-0.8865 |
| Cl6 |
-0.8246 |
-0.7984 |
0.0000 |
|
1.1411 |
0.1235 |
0.0000 |
| H7 |
-0.3627 |
1.3390 |
0.8875 |
|
-0.5363 |
-1.2794 |
0.8875 |
| H8 |
-0.3627 |
1.3390 |
-0.8875 |
|
-0.5363 |
-1.2794 |
-0.8875 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5177 |
1.0962 |
1.0928 |
1.0928 |
2.7605 |
2.1772 |
2.1772 |
| C2 |
1.5177 |
| 2.1463 |
2.1662 |
2.1662 |
1.8157 |
1.0906 |
1.0906 |
| H3 |
1.0962 |
2.1463 |
| 1.7752 |
1.7752 |
3.7285 |
2.5186 |
2.5186 |
| H4 |
1.0928 |
2.1662 |
1.7752 |
| 1.7730 |
2.9720 |
2.5229 |
3.0842 |
| H5 |
1.0928 |
2.1662 |
1.7752 |
1.7730 |
| 2.9720 |
3.0842 |
2.5229 |
| Cl6 |
2.7605 |
1.8157 |
3.7285 |
2.9720 |
2.9720 |
| 2.3600 |
2.3600 |
| H7 |
2.1772 |
1.0906 |
2.5186 |
2.5229 |
3.0842 |
2.3600 |
| 1.7751 |
| H8 |
2.1772 |
1.0906 |
2.5186 |
3.0842 |
2.5229 |
2.3600 |
1.7751 |
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Maximum atom distance is 3.7285Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.504 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.135 |
|
C1 |
C2 |
H8 |
112.135 |
|
C2 |
C1 |
H3 |
109.339 |
|
C2 |
C1 |
H4 |
111.114 |
|
C2 |
C1 |
H5 |
111.114 |
|
H3 |
C1 |
H4 |
108.384 |
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H3 |
C1 |
H5 |
108.384 |
|
H4 |
C1 |
H5 |
108.424 |
|
Cl6 |
C2 |
H7 |
105.875 |
|
Cl6 |
C2 |
H8 |
105.875 |
|
H7 |
C2 |
H8 |
108.937 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.