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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
MP4/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9711 |
-0.5553 |
0.0000 |
|
-0.9988 |
0.5037 |
0.0000 |
| C2 |
0.0000 |
0.6225 |
0.0000 |
|
0.0326 |
-0.6216 |
0.0000 |
| Cl3 |
-1.7014 |
-0.0046 |
0.0000 |
|
1.6988 |
0.0936 |
0.0000 |
| O4 |
2.2876 |
0.0298 |
0.0000 |
|
-2.2829 |
-0.1494 |
0.0000 |
| H5 |
0.8047 |
-1.1770 |
0.9006 |
|
-0.8651 |
1.1333 |
0.9006 |
| H6 |
0.8047 |
-1.1770 |
-0.9006 |
|
-0.8651 |
1.1333 |
-0.9006 |
| H7 |
0.1255 |
1.2397 |
0.9022 |
|
-0.0604 |
-1.2446 |
0.9022 |
| H8 |
0.1255 |
1.2397 |
-0.9022 |
|
-0.0604 |
-1.2446 |
-0.9022 |
| H9 |
2.9364 |
-0.6880 |
0.0000 |
|
-2.9683 |
0.5334 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5264 |
2.7286 |
1.4407 |
1.1070 |
1.1070 |
2.1797 |
2.1797 |
1.9698 |
| C2 |
1.5264 |
| 1.8133 |
2.3631 |
2.1672 |
2.1672 |
1.1003 |
1.1003 |
3.2155 |
| Cl3 |
2.7286 |
1.8133 |
| 3.9891 |
2.9096 |
2.9096 |
2.3874 |
2.3874 |
4.6878 |
| O4 |
1.4407 |
2.3631 |
3.9891 |
| 2.1134 |
2.1134 |
2.6368 |
2.6368 |
0.9675 |
| H5 |
1.1070 |
2.1672 |
2.9096 |
2.1134 |
| 1.8013 |
2.5104 |
3.0907 |
2.3653 |
| H6 |
1.1070 |
2.1672 |
2.9096 |
2.1134 |
1.8013 |
| 3.0907 |
2.5104 |
2.3653 |
| H7 |
2.1797 |
1.1003 |
2.3874 |
2.6368 |
2.5104 |
3.0907 |
| 1.8044 |
3.5258 |
| H8 |
2.1797 |
1.1003 |
2.3874 |
2.6368 |
3.0907 |
2.5104 |
1.8044 |
| 3.5258 |
| H9 |
1.9698 |
3.2155 |
4.6878 |
0.9675 |
2.3653 |
2.3653 |
3.5258 |
3.5258 |
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Maximum atom distance is 4.6878Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
109.274 |
|
C2 |
C1 |
O4 |
105.547 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.119 |
|
C1 |
C2 |
H8 |
111.119 |
|
C1 |
O4 |
H9 |
108.151 |
|
C2 |
C1 |
H5 |
109.740 |
|
C2 |
C1 |
H6 |
109.740 |
|
Cl3 |
C2 |
H7 |
107.518 |
|
Cl3 |
C2 |
H8 |
107.518 |
|
O4 |
C1 |
H5 |
111.435 |
|
O4 |
C1 |
H6 |
111.435 |
|
H5 |
C1 |
H6 |
108.896 |
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H7 |
C2 |
H8 |
110.153 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.