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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
HF/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9752 |
-0.5507 |
0.0000 |
|
-1.0023 |
0.4998 |
0.0000 |
| C2 |
0.0000 |
0.6100 |
0.0000 |
|
0.0314 |
-0.6092 |
0.0000 |
| Cl3 |
-1.6856 |
0.0062 |
0.0000 |
|
1.6836 |
0.0805 |
0.0000 |
| O4 |
2.2542 |
0.0126 |
0.0000 |
|
-2.2506 |
-0.1286 |
0.0000 |
| H5 |
0.8083 |
-1.1670 |
0.8801 |
|
-0.8673 |
1.1239 |
0.8801 |
| H6 |
0.8083 |
-1.1670 |
-0.8801 |
|
-0.8673 |
1.1239 |
-0.8801 |
| H7 |
0.1248 |
1.2195 |
0.8814 |
|
-0.0619 |
-1.2244 |
0.8814 |
| H8 |
0.1248 |
1.2195 |
-0.8814 |
|
-0.0619 |
-1.2244 |
-0.8814 |
| H9 |
2.9030 |
-0.6672 |
0.0000 |
|
-2.9335 |
0.5170 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5160 |
2.7184 |
1.3975 |
1.0874 |
1.0874 |
2.1526 |
2.1526 |
1.9313 |
| C2 |
1.5160 |
| 1.7904 |
2.3320 |
2.1415 |
2.1415 |
1.0789 |
1.0789 |
3.1716 |
| Cl3 |
2.7184 |
1.7904 |
| 3.9398 |
2.8932 |
2.8932 |
2.3509 |
2.3509 |
4.6378 |
| O4 |
1.3975 |
2.3320 |
3.9398 |
| 2.0632 |
2.0632 |
2.6015 |
2.6015 |
0.9398 |
| H5 |
1.0874 |
2.1415 |
2.8932 |
2.0632 |
| 1.7603 |
2.4825 |
3.0440 |
2.3264 |
| H6 |
1.0874 |
2.1415 |
2.8932 |
2.0632 |
1.7603 |
| 3.0440 |
2.4825 |
2.3264 |
| H7 |
2.1526 |
1.0789 |
2.3509 |
2.6015 |
2.4825 |
3.0440 |
| 1.7628 |
3.4721 |
| H8 |
2.1526 |
1.0789 |
2.3509 |
2.6015 |
3.0440 |
2.4825 |
1.7628 |
| 3.4721 |
| H9 |
1.9313 |
3.1716 |
4.6378 |
0.9398 |
2.3264 |
2.3264 |
3.4721 |
3.4721 |
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Maximum atom distance is 4.6378Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.330 |
|
C2 |
C1 |
O4 |
106.266 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.986 |
|
C1 |
C2 |
H8 |
110.986 |
|
C1 |
O4 |
H9 |
109.890 |
|
C2 |
C1 |
H5 |
109.586 |
|
C2 |
C1 |
H6 |
109.586 |
|
Cl3 |
C2 |
H7 |
107.425 |
|
Cl3 |
C2 |
H8 |
107.425 |
|
O4 |
C1 |
H5 |
111.651 |
|
O4 |
C1 |
H6 |
111.651 |
|
H5 |
C1 |
H6 |
108.079 |
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H7 |
C2 |
H8 |
109.560 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.