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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
PBE1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9702 |
-0.5587 |
0.0000 |
|
-0.9946 |
0.5140 |
0.0000 |
| C2 |
0.0000 |
0.6052 |
0.0000 |
|
0.0275 |
-0.6046 |
0.0000 |
| Cl3 |
-1.6861 |
0.0137 |
0.0000 |
|
1.6849 |
0.0630 |
0.0000 |
| O4 |
2.2592 |
0.0138 |
0.0000 |
|
-2.2562 |
-0.1165 |
0.0000 |
| H5 |
0.7916 |
-1.1815 |
0.8895 |
|
-0.8446 |
1.1443 |
0.8895 |
| H6 |
0.7916 |
-1.1815 |
-0.8895 |
|
-0.8446 |
1.1443 |
-0.8895 |
| H7 |
0.1404 |
1.2224 |
0.8893 |
|
-0.0847 |
-1.2275 |
0.8893 |
| H8 |
0.1404 |
1.2224 |
-0.8893 |
|
-0.0847 |
-1.2275 |
-0.8893 |
| H9 |
2.9045 |
-0.7040 |
0.0000 |
|
-2.9335 |
0.5712 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5153 |
2.7172 |
1.4104 |
1.1004 |
1.1004 |
2.1568 |
2.1568 |
1.9398 |
| C2 |
1.5153 |
| 1.7868 |
2.3353 |
2.1472 |
2.1472 |
1.0915 |
1.0915 |
3.1859 |
| Cl3 |
2.7172 |
1.7868 |
| 3.9452 |
2.8911 |
2.8911 |
2.3639 |
2.3639 |
4.6463 |
| O4 |
1.4104 |
2.3353 |
3.9452 |
| 2.0913 |
2.0913 |
2.5962 |
2.5962 |
0.9652 |
| H5 |
1.1004 |
2.1472 |
2.8911 |
2.0913 |
| 1.7789 |
2.4905 |
3.0605 |
2.3417 |
| H6 |
1.1004 |
2.1472 |
2.8911 |
2.0913 |
1.7789 |
| 3.0605 |
2.4905 |
2.3417 |
| H7 |
2.1568 |
1.0915 |
2.3639 |
2.5962 |
2.4905 |
3.0605 |
| 1.7786 |
3.4845 |
| H8 |
2.1568 |
1.0915 |
2.3639 |
2.5962 |
3.0605 |
2.4905 |
1.7786 |
| 3.4845 |
| H9 |
1.9398 |
3.1859 |
4.6463 |
0.9652 |
2.3417 |
2.3417 |
3.4845 |
3.4845 |
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Maximum atom distance is 4.6463Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.480 |
|
C2 |
C1 |
O4 |
105.863 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.605 |
|
C1 |
C2 |
H8 |
110.605 |
|
C1 |
O4 |
H9 |
108.009 |
|
C2 |
C1 |
H5 |
109.321 |
|
C2 |
C1 |
H6 |
109.321 |
|
Cl3 |
C2 |
H7 |
107.974 |
|
Cl3 |
C2 |
H8 |
107.974 |
|
O4 |
C1 |
H5 |
112.211 |
|
O4 |
C1 |
H6 |
112.211 |
|
H5 |
C1 |
H6 |
107.861 |
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H7 |
C2 |
H8 |
109.120 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.