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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/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9723 |
-0.5578 |
0.0000 |
|
-1.0011 |
0.5042 |
0.0000 |
| C2 |
0.0000 |
0.6095 |
0.0000 |
|
0.0331 |
-0.6086 |
0.0000 |
| Cl3 |
-1.6873 |
0.0137 |
0.0000 |
|
1.6856 |
0.0780 |
0.0000 |
| O4 |
2.2619 |
0.0085 |
0.0000 |
|
-2.2581 |
-0.1313 |
0.0000 |
| H5 |
0.7923 |
-1.1790 |
0.8889 |
|
-0.8552 |
1.1342 |
0.8889 |
| H6 |
0.7923 |
-1.1790 |
-0.8889 |
|
-0.8552 |
1.1342 |
-0.8889 |
| H7 |
0.1335 |
1.2244 |
0.8897 |
|
-0.0668 |
-1.2299 |
0.8897 |
| H8 |
0.1335 |
1.2244 |
-0.8897 |
|
-0.0668 |
-1.2299 |
-0.8897 |
| H9 |
2.9036 |
-0.7013 |
0.0000 |
|
-2.9374 |
0.5425 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5192 |
2.7203 |
1.4085 |
1.0992 |
1.0992 |
2.1614 |
2.1614 |
1.9366 |
| C2 |
1.5192 |
| 1.7894 |
2.3404 |
2.1486 |
2.1486 |
1.0898 |
1.0898 |
3.1857 |
| Cl3 |
2.7203 |
1.7894 |
| 3.9493 |
2.8916 |
2.8916 |
2.3607 |
2.3607 |
4.6462 |
| O4 |
1.4085 |
2.3404 |
3.9493 |
| 2.0880 |
2.0880 |
2.6078 |
2.6078 |
0.9568 |
| H5 |
1.0992 |
2.1486 |
2.8916 |
2.0880 |
| 1.7777 |
2.4921 |
3.0617 |
2.3400 |
| H6 |
1.0992 |
2.1486 |
2.8916 |
2.0880 |
1.7777 |
| 3.0617 |
2.4921 |
2.3400 |
| H7 |
2.1614 |
1.0898 |
2.3607 |
2.6078 |
2.4921 |
3.0617 |
| 1.7795 |
3.4891 |
| H8 |
2.1614 |
1.0898 |
2.3607 |
2.6078 |
3.0617 |
2.4921 |
1.7795 |
| 3.4891 |
| H9 |
1.9366 |
3.1857 |
4.6462 |
0.9568 |
2.3400 |
2.3400 |
3.4891 |
3.4891 |
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Maximum atom distance is 4.6462Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.341 |
|
C2 |
C1 |
O4 |
106.083 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.806 |
|
C1 |
C2 |
H8 |
110.806 |
|
C1 |
O4 |
H9 |
108.406 |
|
C2 |
C1 |
H5 |
109.234 |
|
C2 |
C1 |
H6 |
109.234 |
|
Cl3 |
C2 |
H7 |
107.659 |
|
Cl3 |
C2 |
H8 |
107.659 |
|
O4 |
C1 |
H5 |
112.153 |
|
O4 |
C1 |
H6 |
112.153 |
|
H5 |
C1 |
H6 |
107.927 |
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H7 |
C2 |
H8 |
109.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.