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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 |
1.5217 |
0.7394 |
0.0000 |
|
-1.6557 |
0.3477 |
0.0000 |
| C2 |
0.0000 |
0.8951 |
0.0000 |
|
-0.5483 |
-0.7075 |
0.0000 |
| H3 |
1.9860 |
1.7434 |
0.0000 |
|
-2.6377 |
-0.1615 |
0.0000 |
| H4 |
1.8585 |
0.1966 |
0.8956 |
|
-1.5894 |
0.9831 |
0.8956 |
| H5 |
1.8585 |
0.1966 |
-0.8956 |
|
-1.5894 |
0.9831 |
-0.8956 |
| Cl6 |
-0.8264 |
-0.8640 |
0.0000 |
|
1.1824 |
0.1767 |
0.0000 |
| H7 |
-0.3926 |
1.3722 |
0.9046 |
|
-0.5302 |
-1.3251 |
0.9046 |
| H8 |
-0.3926 |
1.3722 |
-0.9046 |
|
-0.5302 |
-1.3251 |
-0.9046 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5297 |
1.1062 |
1.1001 |
1.1001 |
2.8433 |
2.2099 |
2.2099 |
| C2 |
1.5297 |
| 2.1596 |
2.1781 |
2.1781 |
1.9435 |
1.0955 |
1.0955 |
| H3 |
1.1062 |
2.1596 |
| 1.7920 |
1.7920 |
3.8351 |
2.5718 |
2.5718 |
| H4 |
1.1001 |
2.1781 |
1.7920 |
| 1.7912 |
3.0225 |
2.5397 |
3.1130 |
| H5 |
1.1001 |
2.1781 |
1.7920 |
1.7912 |
| 3.0225 |
3.1130 |
2.5397 |
| Cl6 |
2.8433 |
1.9435 |
3.8351 |
3.0225 |
3.0225 |
| 2.4509 |
2.4509 |
| H7 |
2.2099 |
1.0955 |
2.5718 |
2.5397 |
3.1130 |
2.4509 |
| 1.8093 |
| H8 |
2.2099 |
1.0955 |
2.5718 |
3.1130 |
2.5397 |
2.4509 |
1.8093 |
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Maximum atom distance is 3.8351Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
109.321 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.632 |
|
C1 |
C2 |
H8 |
113.632 |
|
C2 |
C1 |
H3 |
108.975 |
|
C2 |
C1 |
H4 |
110.781 |
|
C2 |
C1 |
H5 |
110.781 |
|
H3 |
C1 |
H4 |
108.626 |
|
H3 |
C1 |
H5 |
108.626 |
|
H4 |
C1 |
H5 |
108.999 |
|
Cl6 |
C2 |
H7 |
103.993 |
|
Cl6 |
C2 |
H8 |
103.993 |
|
H7 |
C2 |
H8 |
111.331 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.