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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9622 |
-0.5628 |
0.0000 |
|
-0.9925 |
0.5076 |
0.0000 |
| C2 |
0.0000 |
0.6078 |
0.0000 |
|
0.0343 |
-0.6068 |
0.0000 |
| Cl3 |
-1.6797 |
0.0137 |
0.0000 |
|
1.6778 |
0.0812 |
0.0000 |
| O4 |
2.2547 |
0.0149 |
0.0000 |
|
-2.2503 |
-0.1422 |
0.0000 |
| H5 |
0.7843 |
-1.1803 |
0.8874 |
|
-0.8497 |
1.1341 |
0.8874 |
| H6 |
0.7843 |
-1.1803 |
-0.8874 |
|
-0.8497 |
1.1341 |
-0.8874 |
| H7 |
0.1408 |
1.2202 |
0.8884 |
|
-0.0716 |
-1.2262 |
0.8884 |
| H8 |
0.1408 |
1.2202 |
-0.8884 |
|
-0.0716 |
-1.2262 |
-0.8884 |
| H9 |
2.8931 |
-0.7018 |
0.0000 |
|
-2.9282 |
0.5373 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5153 |
2.7041 |
1.4157 |
1.0957 |
1.0957 |
2.1548 |
2.1548 |
1.9359 |
| C2 |
1.5153 |
| 1.7816 |
2.3314 |
2.1447 |
2.1447 |
1.0882 |
1.0882 |
3.1757 |
| Cl3 |
2.7041 |
1.7816 |
| 3.9344 |
2.8782 |
2.8782 |
2.3577 |
2.3577 |
4.6285 |
| O4 |
1.4157 |
2.3314 |
3.9344 |
| 2.0925 |
2.0925 |
2.5905 |
2.5905 |
0.9598 |
| H5 |
1.0957 |
2.1447 |
2.8782 |
2.0925 |
| 1.7749 |
2.4853 |
3.0545 |
2.3375 |
| H6 |
1.0957 |
2.1447 |
2.8782 |
2.0925 |
1.7749 |
| 3.0545 |
2.4853 |
2.3375 |
| H7 |
2.1548 |
1.0882 |
2.3577 |
2.5905 |
2.4853 |
3.0545 |
| 1.7768 |
3.4726 |
| H8 |
2.1548 |
1.0882 |
2.3577 |
2.5905 |
3.0545 |
2.4853 |
1.7768 |
| 3.4726 |
| H9 |
1.9359 |
3.1757 |
4.6285 |
0.9598 |
2.3375 |
2.3375 |
3.4726 |
3.4726 |
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Maximum atom distance is 4.6285Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
109.944 |
|
C2 |
C1 |
O4 |
105.338 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.647 |
|
C1 |
C2 |
H8 |
110.647 |
|
C1 |
O4 |
H9 |
107.609 |
|
C2 |
C1 |
H5 |
109.404 |
|
C2 |
C1 |
H6 |
109.404 |
|
Cl3 |
C2 |
H7 |
108.036 |
|
Cl3 |
C2 |
H8 |
108.036 |
|
O4 |
C1 |
H5 |
112.227 |
|
O4 |
C1 |
H6 |
112.227 |
|
H5 |
C1 |
H6 |
108.177 |
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H7 |
C2 |
H8 |
109.455 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.