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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9667 |
-0.5579 |
0.0000 |
|
-0.9944 |
0.5069 |
0.0000 |
| C2 |
0.0000 |
0.6110 |
0.0000 |
|
0.0318 |
-0.6102 |
0.0000 |
| Cl3 |
-1.6870 |
0.0089 |
0.0000 |
|
1.6851 |
0.0789 |
0.0000 |
| O4 |
2.2611 |
0.0144 |
0.0000 |
|
-2.2573 |
-0.1320 |
0.0000 |
| H5 |
0.7955 |
-1.1751 |
0.8914 |
|
-0.8555 |
1.1321 |
0.8914 |
| H6 |
0.7955 |
-1.1751 |
-0.8914 |
|
-0.8555 |
1.1321 |
-0.8914 |
| H7 |
0.1371 |
1.2243 |
0.8907 |
|
-0.0732 |
-1.2298 |
0.8907 |
| H8 |
0.1371 |
1.2243 |
-0.8907 |
|
-0.0732 |
-1.2298 |
-0.8907 |
| H9 |
2.9241 |
-0.6835 |
0.0000 |
|
-2.9557 |
0.5305 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5169 |
2.7135 |
1.4153 |
1.0976 |
1.0976 |
2.1582 |
2.1582 |
1.9614 |
| C2 |
1.5169 |
| 1.7912 |
2.3385 |
2.1488 |
2.1488 |
1.0901 |
1.0901 |
3.1978 |
| Cl3 |
2.7135 |
1.7912 |
| 3.9481 |
2.8911 |
2.8911 |
2.3660 |
2.3660 |
4.6627 |
| O4 |
1.4153 |
2.3385 |
3.9481 |
| 2.0875 |
2.0875 |
2.6017 |
2.6017 |
0.9626 |
| H5 |
1.0976 |
2.1488 |
2.8911 |
2.0875 |
| 1.7827 |
2.4881 |
3.0605 |
2.3595 |
| H6 |
1.0976 |
2.1488 |
2.8911 |
2.0875 |
1.7827 |
| 3.0605 |
2.4881 |
2.3595 |
| H7 |
2.1582 |
1.0901 |
2.3660 |
2.6017 |
2.4881 |
3.0605 |
| 1.7815 |
3.4930 |
| H8 |
2.1582 |
1.0901 |
2.3660 |
2.6017 |
3.0605 |
2.4881 |
1.7815 |
| 3.4930 |
| H9 |
1.9614 |
3.1978 |
4.6627 |
0.9626 |
2.3595 |
2.3595 |
3.4930 |
3.4930 |
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Maximum atom distance is 4.6627Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
109.946 |
|
C2 |
C1 |
O4 |
105.739 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.696 |
|
C1 |
C2 |
H8 |
110.696 |
|
C1 |
O4 |
H9 |
109.676 |
|
C2 |
C1 |
H5 |
109.505 |
|
C2 |
C1 |
H6 |
109.505 |
|
Cl3 |
C2 |
H7 |
107.912 |
|
Cl3 |
C2 |
H8 |
107.912 |
|
O4 |
C1 |
H5 |
111.718 |
|
O4 |
C1 |
H6 |
111.718 |
|
H5 |
C1 |
H6 |
108.604 |
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H7 |
C2 |
H8 |
109.594 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.