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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
CID/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9660 |
-0.5576 |
0.0000 |
|
-0.9483 |
0.5871 |
0.0000 |
| C2 |
0.0000 |
0.6050 |
0.0000 |
|
-0.0186 |
-0.6047 |
0.0000 |
| Cl3 |
-1.6823 |
0.0141 |
0.0000 |
|
1.6811 |
-0.0659 |
0.0000 |
| O4 |
2.2532 |
0.0098 |
0.0000 |
|
-2.2524 |
0.0596 |
0.0000 |
| H5 |
0.7983 |
-1.1745 |
0.8848 |
|
-0.7617 |
1.1986 |
0.8848 |
| H6 |
0.7983 |
-1.1745 |
-0.8848 |
|
-0.7617 |
1.1986 |
-0.8848 |
| H7 |
0.1390 |
1.2146 |
0.8846 |
|
-0.1764 |
-1.2097 |
0.8846 |
| H8 |
0.1390 |
1.2146 |
-0.8846 |
|
-0.1764 |
-1.2097 |
-0.8846 |
| H9 |
2.9031 |
-0.6825 |
0.0000 |
|
-2.8807 |
0.7717 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5116 |
2.7093 |
1.4067 |
1.0916 |
1.0916 |
2.1464 |
2.1464 |
1.9411 |
| C2 |
1.5116 |
| 1.7831 |
2.3305 |
2.1417 |
2.1417 |
1.0833 |
1.0833 |
3.1758 |
| Cl3 |
2.7093 |
1.7831 |
| 3.9355 |
2.8894 |
2.8894 |
2.3539 |
2.3539 |
4.6380 |
| O4 |
1.4067 |
2.3305 |
3.9355 |
| 2.0742 |
2.0742 |
2.5891 |
2.5891 |
0.9496 |
| H5 |
1.0916 |
2.1417 |
2.8894 |
2.0742 |
| 1.7695 |
2.4784 |
3.0452 |
2.3356 |
| H6 |
1.0916 |
2.1417 |
2.8894 |
2.0742 |
1.7695 |
| 3.0452 |
2.4784 |
2.3356 |
| H7 |
2.1464 |
1.0833 |
2.3539 |
2.5891 |
2.4784 |
3.0452 |
| 1.7692 |
3.4672 |
| H8 |
2.1464 |
1.0833 |
2.3539 |
2.5891 |
3.0452 |
2.4784 |
1.7692 |
| 3.4672 |
| H9 |
1.9411 |
3.1758 |
4.6380 |
0.9496 |
2.3356 |
2.3356 |
3.4672 |
3.4672 |
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Maximum atom distance is 4.6380Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.367 |
|
C2 |
C1 |
O4 |
105.931 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.535 |
|
C1 |
C2 |
H8 |
110.535 |
|
C1 |
O4 |
H9 |
109.396 |
|
C2 |
C1 |
H5 |
109.664 |
|
C2 |
C1 |
H6 |
109.664 |
|
Cl3 |
C2 |
H7 |
107.914 |
|
Cl3 |
C2 |
H8 |
107.914 |
|
O4 |
C1 |
H5 |
111.627 |
|
O4 |
C1 |
H6 |
111.627 |
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H5 |
C1 |
H6 |
108.300 |
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H7 |
C2 |
H8 |
109.498 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.