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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
B2PLYP=FULLultrafine/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9977 |
-0.5755 |
0.0000 |
|
1.0296 |
-0.5163 |
0.0000 |
| C2 |
0.0000 |
0.6265 |
0.0000 |
|
-0.0365 |
0.6254 |
0.0000 |
| Cl3 |
-1.7361 |
0.0198 |
0.0000 |
|
-1.7343 |
-0.0815 |
0.0000 |
| O4 |
2.3401 |
0.0114 |
0.0000 |
|
2.3355 |
0.1479 |
0.0000 |
| H5 |
0.8085 |
-1.2046 |
0.8985 |
|
0.8774 |
-1.1554 |
0.8985 |
| H6 |
0.8085 |
-1.2046 |
-0.8985 |
|
0.8774 |
-1.1554 |
-0.8985 |
| H7 |
0.1327 |
1.2508 |
0.9017 |
|
0.0595 |
1.2564 |
0.9017 |
| H8 |
0.1327 |
1.2508 |
-0.9017 |
|
0.0595 |
1.2564 |
-0.9017 |
| H9 |
2.9236 |
-0.8257 |
0.0000 |
|
2.9668 |
-0.6537 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5621 |
2.7978 |
1.4651 |
1.1131 |
1.1131 |
2.2129 |
2.2129 |
1.9421 |
| C2 |
1.5621 |
| 1.8390 |
2.4196 |
2.1941 |
2.1941 |
1.1047 |
1.1047 |
3.2644 |
| Cl3 |
2.7978 |
1.8390 |
| 4.0762 |
2.9633 |
2.9633 |
2.4126 |
2.4126 |
4.7358 |
| O4 |
1.4651 |
2.4196 |
4.0762 |
| 2.1522 |
2.1522 |
2.6874 |
2.6874 |
1.0204 |
| H5 |
1.1131 |
2.1941 |
2.9633 |
2.1522 |
| 1.7971 |
2.5468 |
3.1188 |
2.3291 |
| H6 |
1.1131 |
2.1941 |
2.9633 |
2.1522 |
1.7971 |
| 3.1188 |
2.5468 |
2.3291 |
| H7 |
2.2129 |
1.1047 |
2.4126 |
2.6874 |
2.5468 |
3.1188 |
| 1.8034 |
3.5936 |
| H8 |
2.2129 |
1.1047 |
2.4126 |
2.6874 |
3.1188 |
2.5468 |
1.8034 |
| 3.5936 |
| H9 |
1.9421 |
3.2644 |
4.7358 |
1.0204 |
2.3291 |
2.3291 |
3.5936 |
3.5936 |
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Maximum atom distance is 4.7358Å
between atoms Cl3 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl3 |
110.429 |
|
C2 |
C1 |
O4 |
106.076 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
110.987 |
|
C1 |
C2 |
H8 |
110.987 |
|
C1 |
O4 |
H9 |
101.260 |
|
C2 |
C1 |
H5 |
109.047 |
|
C2 |
C1 |
H6 |
109.047 |
|
Cl3 |
C2 |
H7 |
107.448 |
|
Cl3 |
C2 |
H8 |
107.448 |
|
O4 |
C1 |
H5 |
112.469 |
|
O4 |
C1 |
H6 |
112.469 |
|
H5 |
C1 |
H6 |
107.655 |
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H7 |
C2 |
H8 |
109.413 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.