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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
M06-2X/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9870 |
-0.5728 |
0.0000 |
|
1.0200 |
-0.5119 |
0.0000 |
| C2 |
0.0000 |
0.6248 |
0.0000 |
|
-0.0379 |
0.6237 |
0.0000 |
| Cl3 |
-1.7205 |
0.0225 |
0.0000 |
|
-1.7187 |
-0.0818 |
0.0000 |
| O4 |
2.3203 |
0.0043 |
0.0000 |
|
2.3158 |
0.1450 |
0.0000 |
| H5 |
0.7916 |
-1.1970 |
0.8952 |
|
0.8628 |
-1.1468 |
0.8952 |
| H6 |
0.7916 |
-1.1970 |
-0.8952 |
|
0.8628 |
-1.1468 |
-0.8952 |
| H7 |
0.1363 |
1.2452 |
0.8988 |
|
0.0605 |
1.2512 |
0.8988 |
| H8 |
0.1363 |
1.2452 |
-0.8988 |
|
0.0605 |
1.2512 |
-0.8988 |
| H9 |
2.9071 |
-0.8262 |
0.0000 |
|
2.9519 |
-0.6484 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5519 |
2.7722 |
1.4528 |
1.1087 |
1.1087 |
2.1993 |
2.1993 |
1.9368 |
| C2 |
1.5519 |
| 1.8228 |
2.4019 |
2.1787 |
2.1787 |
1.1006 |
1.1006 |
3.2492 |
| Cl3 |
2.7722 |
1.8228 |
| 4.0408 |
2.9324 |
2.9324 |
2.3980 |
2.3980 |
4.7048 |
| O4 |
1.4528 |
2.4019 |
4.0408 |
| 2.1404 |
2.1404 |
2.6679 |
2.6679 |
1.0169 |
| H5 |
1.1087 |
2.1787 |
2.9324 |
2.1404 |
| 1.7904 |
2.5286 |
3.1003 |
2.3268 |
| H6 |
1.1087 |
2.1787 |
2.9324 |
2.1404 |
1.7904 |
| 3.1003 |
2.5286 |
2.3268 |
| H7 |
2.1993 |
1.1006 |
2.3980 |
2.6679 |
2.5286 |
3.1003 |
| 1.7975 |
3.5744 |
| H8 |
2.1993 |
1.1006 |
2.3980 |
2.6679 |
3.1003 |
2.5286 |
1.7975 |
| 3.5744 |
| H9 |
1.9368 |
3.2492 |
4.7048 |
1.0169 |
2.3268 |
2.3268 |
3.5744 |
3.5744 |
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Maximum atom distance is 4.7048Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.201 |
|
C2 |
C1 |
O4 |
106.089 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.870 |
|
C1 |
C2 |
H8 |
110.870 |
|
C1 |
O4 |
H9 |
101.838 |
|
C2 |
C1 |
H5 |
108.805 |
|
C2 |
C1 |
H6 |
108.805 |
|
Cl3 |
C2 |
H7 |
107.648 |
|
Cl3 |
C2 |
H8 |
107.648 |
|
O4 |
C1 |
H5 |
112.669 |
|
O4 |
C1 |
H6 |
112.669 |
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H5 |
C1 |
H6 |
107.694 |
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H7 |
C2 |
H8 |
109.497 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.