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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
CCSD/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9714 |
-0.5551 |
0.0000 |
|
0.9969 |
-0.5080 |
0.0000 |
| C2 |
0.0000 |
0.6202 |
0.0000 |
|
-0.0296 |
0.6195 |
0.0000 |
| Cl3 |
-1.6988 |
-0.0008 |
0.0000 |
|
-1.6968 |
-0.0820 |
0.0000 |
| O4 |
2.2824 |
0.0240 |
0.0000 |
|
2.2786 |
0.1331 |
0.0000 |
| H5 |
0.8048 |
-1.1765 |
0.8986 |
|
0.8601 |
-1.1367 |
0.8986 |
| H6 |
0.8048 |
-1.1765 |
-0.8986 |
|
0.8601 |
-1.1367 |
-0.8986 |
| H7 |
0.1260 |
1.2371 |
0.9002 |
|
0.0667 |
1.2417 |
0.9002 |
| H8 |
0.1260 |
1.2371 |
-0.9002 |
|
0.0667 |
1.2417 |
-0.9002 |
| H9 |
2.9304 |
-0.6895 |
0.0000 |
|
2.9600 |
-0.5487 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5248 |
2.7271 |
1.4331 |
1.1052 |
1.1052 |
2.1764 |
2.1764 |
1.9635 |
| C2 |
1.5248 |
| 1.8088 |
2.3590 |
2.1641 |
2.1641 |
1.0985 |
1.0985 |
3.2097 |
| Cl3 |
2.7271 |
1.8088 |
| 3.9812 |
2.9081 |
2.9081 |
2.3817 |
2.3817 |
4.6801 |
| O4 |
1.4331 |
2.3590 |
3.9812 |
| 2.1052 |
2.1052 |
2.6328 |
2.6328 |
0.9639 |
| H5 |
1.1052 |
2.1641 |
2.9081 |
2.1052 |
| 1.7972 |
2.5072 |
3.0857 |
2.3586 |
| H6 |
1.1052 |
2.1641 |
2.9081 |
2.1052 |
1.7972 |
| 3.0857 |
2.5072 |
2.3586 |
| H7 |
2.1764 |
1.0985 |
2.3817 |
2.6328 |
2.5072 |
3.0857 |
| 1.8004 |
3.5195 |
| H8 |
2.1764 |
1.0985 |
2.3817 |
2.6328 |
3.0857 |
2.5072 |
1.8004 |
| 3.5195 |
| H9 |
1.9635 |
3.2097 |
4.6801 |
0.9639 |
2.3586 |
2.3586 |
3.5195 |
3.5195 |
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Maximum atom distance is 4.6801Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
109.494 |
|
C2 |
C1 |
O4 |
105.745 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.085 |
|
C1 |
C2 |
H8 |
111.085 |
|
C1 |
O4 |
H9 |
108.413 |
|
C2 |
C1 |
H5 |
109.714 |
|
C2 |
C1 |
H6 |
109.714 |
|
Cl3 |
C2 |
H7 |
107.490 |
|
Cl3 |
C2 |
H8 |
107.490 |
|
O4 |
C1 |
H5 |
111.416 |
|
O4 |
C1 |
H6 |
111.416 |
|
H5 |
C1 |
H6 |
108.795 |
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H7 |
C2 |
H8 |
110.062 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.