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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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9774 |
-0.5483 |
0.0000 |
|
-0.9986 |
0.5087 |
0.0000 |
| C2 |
0.0000 |
0.6103 |
0.0000 |
|
0.0245 |
-0.6098 |
0.0000 |
| Cl3 |
-1.6984 |
-0.0050 |
0.0000 |
|
1.6968 |
0.0731 |
0.0000 |
| O4 |
2.2763 |
0.0337 |
0.0000 |
|
-2.2731 |
-0.1249 |
0.0000 |
| H5 |
0.8123 |
-1.1679 |
0.8867 |
|
-0.8585 |
1.1344 |
0.8867 |
| H6 |
0.8123 |
-1.1679 |
-0.8867 |
|
-0.8585 |
1.1344 |
-0.8867 |
| H7 |
0.1207 |
1.2243 |
0.8873 |
|
-0.0715 |
-1.2281 |
0.8873 |
| H8 |
0.1207 |
1.2243 |
-0.8873 |
|
-0.0715 |
-1.2281 |
-0.8873 |
| H9 |
2.9318 |
-0.6692 |
0.0000 |
|
-2.9563 |
0.5511 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5158 |
2.7304 |
1.4233 |
1.0943 |
1.0943 |
2.1595 |
2.1595 |
1.9581 |
| C2 |
1.5158 |
| 1.8064 |
2.3482 |
2.1467 |
2.1467 |
1.0857 |
1.0857 |
3.1988 |
| Cl3 |
2.7304 |
1.8064 |
| 3.9749 |
2.9056 |
2.9056 |
2.3680 |
2.3680 |
4.6776 |
| O4 |
1.4233 |
2.3482 |
3.9749 |
| 2.0912 |
2.0912 |
2.6175 |
2.6175 |
0.9611 |
| H5 |
1.0943 |
2.1467 |
2.9056 |
2.0912 |
| 1.7735 |
2.4901 |
3.0575 |
2.3510 |
| H6 |
1.0943 |
2.1467 |
2.9056 |
2.0912 |
1.7735 |
| 3.0575 |
2.4901 |
2.3510 |
| H7 |
2.1595 |
1.0857 |
2.3680 |
2.6175 |
2.4901 |
3.0575 |
| 1.7747 |
3.5035 |
| H8 |
2.1595 |
1.0857 |
2.3680 |
2.6175 |
3.0575 |
2.4901 |
1.7747 |
| 3.5035 |
| H9 |
1.9581 |
3.1988 |
4.6776 |
0.9611 |
2.3510 |
2.3510 |
3.5035 |
3.5035 |
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Maximum atom distance is 4.6776Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.236 |
|
C2 |
C1 |
O4 |
106.016 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.131 |
|
C1 |
C2 |
H8 |
111.131 |
|
C1 |
O4 |
H9 |
108.867 |
|
C2 |
C1 |
H5 |
109.603 |
|
C2 |
C1 |
H6 |
109.603 |
|
Cl3 |
C2 |
H7 |
107.285 |
|
Cl3 |
C2 |
H8 |
107.285 |
|
O4 |
C1 |
H5 |
111.667 |
|
O4 |
C1 |
H6 |
111.667 |
|
H5 |
C1 |
H6 |
108.254 |
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H7 |
C2 |
H8 |
109.623 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.