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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
B3PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9706 |
-0.5515 |
0.0000 |
|
0.9966 |
-0.5029 |
0.0000 |
| C2 |
0.0000 |
0.6136 |
0.0000 |
|
-0.0303 |
0.6128 |
0.0000 |
| Cl3 |
-1.6928 |
0.0021 |
0.0000 |
|
-1.6908 |
-0.0815 |
0.0000 |
| O4 |
2.2724 |
0.0206 |
0.0000 |
|
2.2686 |
0.1328 |
0.0000 |
| H5 |
0.8018 |
-1.1734 |
0.8944 |
|
0.8588 |
-1.1323 |
0.8944 |
| H6 |
0.8018 |
-1.1734 |
-0.8944 |
|
0.8588 |
-1.1323 |
-0.8944 |
| H7 |
0.1244 |
1.2315 |
0.8954 |
|
0.0634 |
1.2361 |
0.8954 |
| H8 |
0.1244 |
1.2315 |
-0.8954 |
|
0.0634 |
1.2361 |
-0.8954 |
| H9 |
2.9224 |
-0.6892 |
0.0000 |
|
2.9529 |
-0.5440 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5164 |
2.7203 |
1.4220 |
1.1023 |
1.1023 |
2.1672 |
2.1672 |
1.9567 |
| C2 |
1.5164 |
| 1.7998 |
2.3485 |
2.1531 |
2.1531 |
1.0950 |
1.0950 |
3.1997 |
| Cl3 |
2.7203 |
1.7998 |
| 3.9652 |
2.8991 |
2.8991 |
2.3696 |
2.3696 |
4.6667 |
| O4 |
1.4220 |
2.3485 |
3.9652 |
| 2.0948 |
2.0948 |
2.6233 |
2.6233 |
0.9625 |
| H5 |
1.1023 |
2.1531 |
2.8991 |
2.0948 |
| 1.7888 |
2.4984 |
3.0734 |
2.3519 |
| H6 |
1.1023 |
2.1531 |
2.8991 |
2.0948 |
1.7888 |
| 3.0734 |
2.4984 |
2.3519 |
| H7 |
2.1672 |
1.0950 |
2.3696 |
2.6233 |
2.4984 |
3.0734 |
| 1.7909 |
3.5099 |
| H8 |
2.1672 |
1.0950 |
2.3696 |
2.6233 |
3.0734 |
2.4984 |
1.7909 |
| 3.5099 |
| H9 |
1.9567 |
3.1997 |
4.6667 |
0.9625 |
2.3519 |
2.3519 |
3.5099 |
3.5099 |
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Maximum atom distance is 4.6667Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
109.935 |
|
C2 |
C1 |
O4 |
106.072 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.152 |
|
C1 |
C2 |
H8 |
111.152 |
|
C1 |
O4 |
H9 |
108.762 |
|
C2 |
C1 |
H5 |
109.601 |
|
C2 |
C1 |
H6 |
109.601 |
|
Cl3 |
C2 |
H7 |
107.370 |
|
Cl3 |
C2 |
H8 |
107.370 |
|
O4 |
C1 |
H5 |
111.535 |
|
O4 |
C1 |
H6 |
111.535 |
|
H5 |
C1 |
H6 |
108.463 |
|
H7 |
C2 |
H8 |
109.717 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.