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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9796 |
-0.5463 |
0.0000 |
|
-1.0061 |
0.4958 |
0.0000 |
| C2 |
0.0000 |
0.6068 |
0.0000 |
|
0.0308 |
-0.6060 |
0.0000 |
| Cl3 |
-1.6891 |
-0.0051 |
0.0000 |
|
1.6867 |
0.0908 |
0.0000 |
| O4 |
2.2542 |
0.0315 |
0.0000 |
|
-2.2497 |
-0.1458 |
0.0000 |
| H5 |
0.8237 |
-1.1630 |
0.8800 |
|
-0.8816 |
1.1197 |
0.8800 |
| H6 |
0.8237 |
-1.1630 |
-0.8800 |
|
-0.8816 |
1.1197 |
-0.8800 |
| H7 |
0.1196 |
1.2158 |
0.8803 |
|
-0.0577 |
-1.2203 |
0.8803 |
| H8 |
0.1196 |
1.2158 |
-0.8803 |
|
-0.0577 |
-1.2203 |
-0.8803 |
| H9 |
2.9169 |
-0.6342 |
0.0000 |
|
-2.9454 |
0.4854 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5130 |
2.7230 |
1.3994 |
1.0859 |
1.0859 |
2.1493 |
2.1493 |
1.9393 |
| C2 |
1.5130 |
| 1.7965 |
2.3265 |
2.1412 |
2.1412 |
1.0771 |
1.0771 |
3.1700 |
| Cl3 |
2.7230 |
1.7965 |
| 3.9435 |
2.9033 |
2.9033 |
2.3530 |
2.3530 |
4.6488 |
| O4 |
1.3994 |
2.3265 |
3.9435 |
| 2.0610 |
2.0610 |
2.5951 |
2.5951 |
0.9393 |
| H5 |
1.0859 |
2.1412 |
2.9033 |
2.0610 |
| 1.7600 |
2.4808 |
3.0419 |
2.3315 |
| H6 |
1.0859 |
2.1412 |
2.9033 |
2.0610 |
1.7600 |
| 3.0419 |
2.4808 |
2.3315 |
| H7 |
2.1493 |
1.0771 |
2.3530 |
2.5951 |
2.4808 |
3.0419 |
| 1.7607 |
3.4674 |
| H8 |
2.1493 |
1.0771 |
2.3530 |
2.5951 |
3.0419 |
2.4808 |
1.7607 |
| 3.4674 |
| H9 |
1.9393 |
3.1700 |
4.6488 |
0.9393 |
2.3315 |
2.3315 |
3.4674 |
3.4674 |
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Maximum atom distance is 4.6488Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.439 |
|
C2 |
C1 |
O4 |
105.969 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.041 |
|
C1 |
C2 |
H8 |
111.041 |
|
C1 |
O4 |
H9 |
110.490 |
|
C2 |
C1 |
H5 |
109.869 |
|
C2 |
C1 |
H6 |
109.869 |
|
Cl3 |
C2 |
H7 |
107.273 |
|
Cl3 |
C2 |
H8 |
107.273 |
|
O4 |
C1 |
H5 |
111.423 |
|
O4 |
C1 |
H6 |
111.423 |
|
H5 |
C1 |
H6 |
108.277 |
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H7 |
C2 |
H8 |
109.631 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.