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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9674 |
-0.5515 |
0.0000 |
|
0.9943 |
-0.5015 |
0.0000 |
| C2 |
0.0000 |
0.6130 |
0.0000 |
|
-0.0312 |
0.6122 |
0.0000 |
| Cl3 |
-1.6882 |
0.0043 |
0.0000 |
|
-1.6862 |
-0.0816 |
0.0000 |
| O4 |
2.2667 |
0.0166 |
0.0000 |
|
2.2629 |
0.1321 |
0.0000 |
| H5 |
0.7970 |
-1.1720 |
0.8931 |
|
0.8556 |
-1.1298 |
0.8931 |
| H6 |
0.7970 |
-1.1720 |
-0.8931 |
|
0.8556 |
-1.1298 |
-0.8931 |
| H7 |
0.1260 |
1.2297 |
0.8942 |
|
0.0633 |
1.2345 |
0.8942 |
| H8 |
0.1260 |
1.2297 |
-0.8942 |
|
0.0633 |
1.2345 |
-0.8942 |
| H9 |
2.9152 |
-0.6915 |
0.0000 |
|
2.9466 |
-0.5422 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5139 |
2.7132 |
1.4180 |
1.1008 |
1.1008 |
2.1633 |
2.1633 |
1.9528 |
| C2 |
1.5139 |
| 1.7946 |
2.3438 |
2.1491 |
2.1491 |
1.0935 |
1.0935 |
3.1938 |
| Cl3 |
2.7132 |
1.7946 |
| 3.9549 |
2.8909 |
2.8909 |
2.3649 |
2.3649 |
4.6557 |
| O4 |
1.4180 |
2.3438 |
3.9549 |
| 2.0905 |
2.0905 |
2.6179 |
2.6179 |
0.9602 |
| H5 |
1.1008 |
2.1491 |
2.8909 |
2.0905 |
| 1.7862 |
2.4936 |
3.0680 |
2.3485 |
| H6 |
1.1008 |
2.1491 |
2.8909 |
2.0905 |
1.7862 |
| 3.0680 |
2.4936 |
2.3485 |
| H7 |
2.1633 |
1.0935 |
2.3649 |
2.6179 |
2.4936 |
3.0680 |
| 1.7884 |
3.5029 |
| H8 |
2.1633 |
1.0935 |
2.3649 |
2.6179 |
3.0680 |
2.4936 |
1.7884 |
| 3.5029 |
| H9 |
1.9528 |
3.1938 |
4.6557 |
0.9602 |
2.3485 |
2.3485 |
3.5029 |
3.5029 |
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Maximum atom distance is 4.6557Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
109.896 |
|
C2 |
C1 |
O4 |
106.104 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.109 |
|
C1 |
C2 |
H8 |
111.109 |
|
C1 |
O4 |
H9 |
108.866 |
|
C2 |
C1 |
H5 |
109.550 |
|
C2 |
C1 |
H6 |
109.550 |
|
Cl3 |
C2 |
H7 |
107.440 |
|
Cl3 |
C2 |
H8 |
107.440 |
|
O4 |
C1 |
H5 |
111.573 |
|
O4 |
C1 |
H6 |
111.573 |
|
H5 |
C1 |
H6 |
108.455 |
|
H7 |
C2 |
H8 |
109.710 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.