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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=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5000 |
0.6392 |
0.0000 |
|
1.5846 |
-0.3840 |
0.0000 |
| C2 |
0.0000 |
0.8106 |
0.0000 |
|
0.4845 |
0.6499 |
0.0000 |
| H3 |
1.9749 |
1.6207 |
0.0000 |
|
2.5520 |
0.1190 |
0.0000 |
| H4 |
1.8265 |
0.0953 |
0.8832 |
|
1.5213 |
-1.0153 |
0.8832 |
| H5 |
1.8265 |
0.0953 |
-0.8832 |
|
1.5213 |
-1.0153 |
-0.8832 |
| Cl6 |
-0.8195 |
-0.7754 |
0.0000 |
|
-1.1205 |
-0.1318 |
0.0000 |
| H7 |
-0.3476 |
1.3360 |
0.8852 |
|
0.5198 |
1.2789 |
0.8852 |
| H8 |
-0.3476 |
1.3360 |
-0.8852 |
|
0.5198 |
1.2789 |
-0.8852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5097 |
1.0903 |
1.0874 |
1.0874 |
2.7169 |
2.1640 |
2.1640 |
| C2 |
1.5097 |
| 2.1345 |
2.1513 |
2.1513 |
1.7853 |
1.0865 |
1.0865 |
| H3 |
1.0903 |
2.1345 |
| 1.7689 |
1.7689 |
3.6811 |
2.5018 |
2.5018 |
| H4 |
1.0874 |
2.1513 |
1.7689 |
| 1.7664 |
2.9223 |
2.5032 |
3.0649 |
| H5 |
1.0874 |
2.1513 |
1.7689 |
1.7664 |
| 2.9223 |
3.0649 |
2.5032 |
| Cl6 |
2.7169 |
1.7853 |
3.6811 |
2.9223 |
2.9223 |
| 2.3376 |
2.3376 |
| H7 |
2.1640 |
1.0865 |
2.5018 |
2.5032 |
3.0649 |
2.3376 |
| 1.7705 |
| H8 |
2.1640 |
1.0865 |
2.5018 |
3.0649 |
2.5032 |
2.3376 |
1.7705 |
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Maximum atom distance is 3.6811Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.806 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.889 |
|
C1 |
C2 |
H8 |
111.889 |
|
C2 |
C1 |
H3 |
109.301 |
|
C2 |
C1 |
H4 |
110.802 |
|
C2 |
C1 |
H5 |
110.802 |
|
H3 |
C1 |
H4 |
108.629 |
|
H3 |
C1 |
H5 |
108.629 |
|
H4 |
C1 |
H5 |
108.621 |
|
Cl6 |
C2 |
H7 |
106.420 |
|
Cl6 |
C2 |
H8 |
106.420 |
|
H7 |
C2 |
H8 |
109.128 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.