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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5182 |
0.7015 |
0.0000 |
|
-1.6261 |
0.3908 |
0.0000 |
| C2 |
0.0000 |
0.8345 |
0.0000 |
|
-0.5173 |
-0.6548 |
0.0000 |
| H3 |
1.9716 |
1.7065 |
0.0000 |
|
-2.6050 |
-0.1168 |
0.0000 |
| H4 |
1.8747 |
0.1671 |
0.8907 |
|
-1.5746 |
1.0311 |
0.8907 |
| H5 |
1.8747 |
0.1671 |
-0.8907 |
|
-1.5746 |
1.0311 |
-0.8907 |
| Cl6 |
-0.8283 |
-0.8206 |
0.0000 |
|
1.1586 |
0.1304 |
0.0000 |
| H7 |
-0.3746 |
1.3465 |
0.8929 |
|
-0.5408 |
-1.2887 |
0.8929 |
| H8 |
-0.3746 |
1.3465 |
-0.8929 |
|
-0.5408 |
-1.2887 |
-0.8929 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5240 |
1.1026 |
1.0982 |
1.0982 |
2.7969 |
2.1900 |
2.1900 |
| C2 |
1.5240 |
| 2.1558 |
2.1802 |
2.1802 |
1.8508 |
1.0953 |
1.0953 |
| H3 |
1.1026 |
2.1558 |
| 1.7812 |
1.7812 |
3.7717 |
2.5361 |
2.5361 |
| H4 |
1.0982 |
2.1802 |
1.7812 |
| 1.7815 |
3.0124 |
2.5397 |
3.1035 |
| H5 |
1.0982 |
2.1802 |
1.7812 |
1.7815 |
| 3.0124 |
3.1035 |
2.5397 |
| Cl6 |
2.7969 |
1.8508 |
3.7717 |
3.0124 |
3.0124 |
| 2.3873 |
2.3873 |
| H7 |
2.1900 |
1.0953 |
2.5361 |
2.5397 |
3.1035 |
2.3873 |
| 1.7859 |
| H8 |
2.1900 |
1.0953 |
2.5361 |
3.1035 |
2.5397 |
2.3873 |
1.7859 |
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Maximum atom distance is 3.7717Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.577 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.427 |
|
C1 |
C2 |
H8 |
112.427 |
|
C2 |
C1 |
H3 |
109.272 |
|
C2 |
C1 |
H4 |
111.459 |
|
C2 |
C1 |
H5 |
111.459 |
|
H3 |
C1 |
H4 |
108.064 |
|
H3 |
C1 |
H5 |
108.064 |
|
H4 |
C1 |
H5 |
108.404 |
|
Cl6 |
C2 |
H7 |
105.361 |
|
Cl6 |
C2 |
H8 |
105.361 |
|
H7 |
C2 |
H8 |
109.219 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.