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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
QCISD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5061 |
0.6530 |
0.0000 |
|
1.5956 |
-0.3858 |
0.0000 |
| C2 |
0.0000 |
0.8144 |
0.0000 |
|
0.4905 |
0.6501 |
0.0000 |
| H3 |
1.9771 |
1.6378 |
0.0000 |
|
2.5647 |
0.1167 |
0.0000 |
| H4 |
1.8370 |
0.1100 |
0.8838 |
|
1.5327 |
-1.0185 |
0.8838 |
| H5 |
1.8370 |
0.1100 |
-0.8838 |
|
1.5327 |
-1.0185 |
-0.8838 |
| Cl6 |
-0.8229 |
-0.7846 |
0.0000 |
|
-1.1294 |
-0.1308 |
0.0000 |
| H7 |
-0.3495 |
1.3384 |
0.8849 |
|
0.5271 |
1.2789 |
0.8849 |
| H8 |
-0.3495 |
1.3384 |
-0.8849 |
|
0.5271 |
1.2789 |
-0.8849 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5147 |
1.0917 |
1.0888 |
1.0888 |
2.7369 |
2.1670 |
2.1670 |
| C2 |
1.5147 |
| 2.1417 |
2.1568 |
2.1568 |
1.7983 |
1.0861 |
1.0861 |
| H3 |
1.0917 |
2.1417 |
| 1.7706 |
1.7706 |
3.7024 |
2.5071 |
2.5071 |
| H4 |
1.0888 |
2.1568 |
1.7706 |
| 1.7676 |
2.9421 |
2.5079 |
3.0688 |
| H5 |
1.0888 |
2.1568 |
1.7706 |
1.7676 |
| 2.9421 |
3.0688 |
2.5079 |
| Cl6 |
2.7369 |
1.7983 |
3.7024 |
2.9421 |
2.9421 |
| 2.3482 |
2.3482 |
| H7 |
2.1670 |
1.0861 |
2.5071 |
2.5079 |
3.0688 |
2.3482 |
| 1.7697 |
| H8 |
2.1670 |
1.0861 |
2.5071 |
3.0688 |
2.5079 |
2.3482 |
1.7697 |
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Maximum atom distance is 3.7024Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.115 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.799 |
|
C1 |
C2 |
H8 |
111.799 |
|
C2 |
C1 |
H3 |
109.444 |
|
C2 |
C1 |
H4 |
110.812 |
|
C2 |
C1 |
H5 |
110.812 |
|
H3 |
C1 |
H4 |
108.590 |
|
H3 |
C1 |
H5 |
108.590 |
|
H4 |
C1 |
H5 |
108.532 |
|
Cl6 |
C2 |
H7 |
106.363 |
|
Cl6 |
C2 |
H8 |
106.363 |
|
H7 |
C2 |
H8 |
109.113 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.