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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2ClCH2OH (2-Chloroethanol)
1A' CS
1910171554
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 INChIKey=SZIFAVKTNFCBPC-UHFFFAOYSA-N
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9700 |
-0.5533 |
0.0000 |
|
-0.9953 |
0.5064 |
0.0000 |
| C2 |
0.0000 |
0.6088 |
0.0000 |
|
0.0291 |
-0.6081 |
0.0000 |
| Cl3 |
-1.6876 |
0.0085 |
0.0000 |
|
1.6861 |
0.0721 |
0.0000 |
| O4 |
2.2633 |
0.0141 |
0.0000 |
|
-2.2600 |
-0.1222 |
0.0000 |
| H5 |
0.7974 |
-1.1710 |
0.8868 |
|
-0.8524 |
1.1316 |
0.8868 |
| H6 |
0.7974 |
-1.1710 |
-0.8868 |
|
-0.8524 |
1.1316 |
-0.8868 |
| H7 |
0.1295 |
1.2213 |
0.8872 |
|
-0.0710 |
-1.2261 |
0.8872 |
| H8 |
0.1295 |
1.2213 |
-0.8872 |
|
-0.0710 |
-1.2261 |
-0.8872 |
| H9 |
2.9100 |
-0.6905 |
0.0000 |
|
-2.9397 |
0.5507 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5137 |
2.7163 |
1.4123 |
1.0945 |
1.0945 |
2.1548 |
2.1548 |
1.9449 |
| C2 |
1.5137 |
| 1.7912 |
2.3401 |
2.1424 |
2.1424 |
1.0859 |
1.0859 |
3.1869 |
| Cl3 |
2.7163 |
1.7912 |
| 3.9509 |
2.8902 |
2.8902 |
2.3580 |
2.3580 |
4.6505 |
| O4 |
1.4123 |
2.3401 |
3.9509 |
| 2.0832 |
2.0832 |
2.6072 |
2.6072 |
0.9564 |
| H5 |
1.0945 |
2.1424 |
2.8902 |
2.0832 |
| 1.7737 |
2.4839 |
3.0523 |
2.3411 |
| H6 |
1.0945 |
2.1424 |
2.8902 |
2.0832 |
1.7737 |
| 3.0523 |
2.4839 |
2.3411 |
| H7 |
2.1548 |
1.0859 |
2.3580 |
2.6072 |
2.4839 |
3.0523 |
| 1.7744 |
3.4891 |
| H8 |
2.1548 |
1.0859 |
2.3580 |
2.6072 |
3.0523 |
2.4839 |
1.7744 |
| 3.4891 |
| H9 |
1.9449 |
3.1869 |
4.6505 |
0.9564 |
2.3411 |
2.3411 |
3.4891 |
3.4891 |
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Maximum atom distance is 4.6505Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.269 |
|
C2 |
C1 |
O4 |
106.162 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.897 |
|
C1 |
C2 |
H8 |
110.897 |
|
C1 |
O4 |
H9 |
108.863 |
|
C2 |
C1 |
H5 |
109.407 |
|
C2 |
C1 |
H6 |
109.407 |
|
Cl3 |
C2 |
H7 |
107.542 |
|
Cl3 |
C2 |
H8 |
107.542 |
|
O4 |
C1 |
H5 |
111.785 |
|
O4 |
C1 |
H6 |
111.785 |
|
H5 |
C1 |
H6 |
108.253 |
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H7 |
C2 |
H8 |
109.578 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.