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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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Geometry for CH2CH2OH (2-hydroxy ethyl radical)
2A C1
1910171554
InChI=1S/C2H5O/c1-2-3/h3H,1-2H2 INChIKey=HVFGPIFTSJJAKK-UHFFFAOYSA-N
MP3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1020 |
-0.3848 |
-0.0571 |
|
1.0865 |
-0.4271 |
-0.0517 |
| C2 |
-0.0134 |
0.5288 |
0.0357 |
|
0.0331 |
0.5288 |
0.0165 |
| C3 |
1.2480 |
-0.2547 |
-0.0200 |
|
-1.2566 |
-0.2089 |
-0.0012 |
| H4 |
-1.9130 |
0.1178 |
0.1017 |
|
1.9169 |
0.0505 |
0.0826 |
| H5 |
-0.0730 |
1.1057 |
0.9771 |
|
0.1224 |
1.1364 |
0.9361 |
| H6 |
-0.0414 |
1.2633 |
-0.7851 |
|
0.0807 |
1.2321 |
-0.8303 |
| H7 |
2.1908 |
0.2400 |
-0.2158 |
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-2.1824 |
0.3131 |
-0.2074 |
| H8 |
1.2448 |
-1.2928 |
0.2849 |
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-1.2888 |
-1.2349 |
0.3408 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| O1 |
|
1.4241 |
2.3538 |
0.9673 |
2.0856 |
2.0906 |
3.3553 |
2.5395 |
| C2 |
1.4241 |
|
1.4859 |
1.9447 |
1.1058 |
1.1018 |
2.2372 |
2.2279 |
| C3 |
2.3538 |
1.4859 |
| 3.1852 |
2.1424 |
2.1336 |
1.0827 |
1.0819 |
| H4 |
0.9673 |
1.9447 |
3.1852 |
| 2.2645 |
2.3667 |
4.1179 |
3.4634 |
| H5 |
2.0856 |
1.1058 |
2.1424 |
2.2645 |
| 1.7695 |
2.7014 |
2.8229 |
| H6 |
2.0906 |
1.1018 |
2.1336 |
2.3667 |
1.7695 |
| 2.5207 |
3.0550 |
| H7 |
3.3553 |
2.2372 |
1.0827 |
4.1179 |
2.7014 |
2.5207 |
| 1.8695 |
| H8 |
2.5395 |
2.2279 |
1.0819 |
3.4634 |
2.8229 |
3.0550 |
1.8695 |
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Maximum atom distance is 4.1179Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
107.950 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H5 |
110.423 |
|
O1 |
C2 |
H6 |
111.077 |
|
C2 |
O1 |
H4 |
107.277 |
|
C2 |
C3 |
H7 |
120.336 |
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C2 |
C3 |
H8 |
119.534 |
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C3 |
C2 |
H5 |
110.658 |
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C3 |
C2 |
H6 |
110.196 |
|
H5 |
C2 |
H6 |
106.559 |
|
H7 |
C3 |
H8 |
119.468 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.