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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 CH2ClCH2OH (2-Chloroethanol)
1910171554
QCISD/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0532 |
-0.4808 |
0.0000 |
|
-0.4829 |
0.0287 |
0.0000 |
O2 |
0.0532 |
1.0640 |
0.0000 |
|
1.0599 |
0.1071 |
0.0000 |
H3 |
-1.2757 |
-0.8187 |
0.0000 |
|
-0.7530 |
-1.3156 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
H3 |
S1 |
| 1.5448 |
1.3711 |
O2 |
1.5448 |
| 2.3044 |
H3 |
1.3711 |
2.3044 |
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Maximum atom distance is 2.3044Å
between atoms O2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.