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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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5013 |
0.6666 |
0.0000 |
|
-1.5975 |
0.3827 |
0.0000 |
| C2 |
0.0000 |
0.8123 |
0.0000 |
|
-0.4935 |
-0.6451 |
0.0000 |
| H3 |
1.9670 |
1.6637 |
0.0000 |
|
-2.5731 |
-0.1262 |
0.0000 |
| H4 |
1.8467 |
0.1250 |
0.8902 |
|
-1.5427 |
1.0227 |
0.8902 |
| H5 |
1.8467 |
0.1250 |
-0.8902 |
|
-1.5427 |
1.0227 |
-0.8902 |
| Cl6 |
-0.8200 |
-0.7919 |
0.0000 |
|
1.1324 |
0.1308 |
0.0000 |
| H7 |
-0.3643 |
1.3377 |
0.8907 |
|
-0.5235 |
-1.2838 |
0.8907 |
| H8 |
-0.3643 |
1.3377 |
-0.8907 |
|
-0.5235 |
-1.2838 |
-0.8907 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5084 |
1.1005 |
1.0978 |
1.0978 |
2.7415 |
2.1736 |
2.1736 |
| C2 |
1.5084 |
| 2.1434 |
2.1622 |
2.1622 |
1.8016 |
1.0965 |
1.0965 |
| H3 |
1.1005 |
2.1434 |
| 1.7817 |
1.7817 |
3.7145 |
2.5169 |
2.5169 |
| H4 |
1.0978 |
2.1622 |
1.7817 |
| 1.7804 |
2.9571 |
2.5217 |
3.0872 |
| H5 |
1.0978 |
2.1622 |
1.7817 |
1.7804 |
| 2.9571 |
3.0872 |
2.5217 |
| Cl6 |
2.7415 |
1.8016 |
3.7145 |
2.9571 |
2.9571 |
| 2.3530 |
2.3530 |
| H7 |
2.1736 |
1.0965 |
2.5169 |
2.5217 |
3.0872 |
2.3530 |
| 1.7815 |
| H8 |
2.1736 |
1.0965 |
2.5169 |
3.0872 |
2.5217 |
2.3530 |
1.7815 |
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Maximum atom distance is 3.7145Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.534 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.145 |
|
C1 |
C2 |
H8 |
112.145 |
|
C2 |
C1 |
H3 |
109.495 |
|
C2 |
C1 |
H4 |
111.146 |
|
C2 |
C1 |
H5 |
111.146 |
|
H3 |
C1 |
H4 |
108.295 |
|
H3 |
C1 |
H5 |
108.295 |
|
H4 |
C1 |
H5 |
108.373 |
|
Cl6 |
C2 |
H7 |
105.993 |
|
Cl6 |
C2 |
H8 |
105.993 |
|
H7 |
C2 |
H8 |
108.656 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.