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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 CH3CHOH (1-hydroxy-ethyl radical)
2A C1
1910171554
InChI=1S/C2H5O/c1-2-3/h2-3H,1H3 INChIKey=GAWIXWVDTYZWAW-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0915 |
0.5122 |
-0.1096 |
|
-0.0712 |
0.5206 |
-0.0810 |
| C2 |
1.2262 |
-0.1652 |
0.0121 |
|
1.2188 |
-0.2133 |
0.0033 |
| O3 |
-1.1656 |
-0.3427 |
0.0254 |
|
-1.1782 |
-0.2978 |
0.0059 |
| H4 |
-0.2262 |
1.5204 |
0.2806 |
|
-0.1675 |
1.5101 |
0.3645 |
| H5 |
1.2841 |
-1.0151 |
-0.6749 |
|
1.2452 |
-1.0254 |
-0.7298 |
| H6 |
2.0339 |
0.5302 |
-0.2293 |
|
2.0536 |
0.4623 |
-0.1989 |
| H7 |
1.4062 |
-0.5537 |
1.0262 |
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1.3810 |
-0.6642 |
0.9943 |
| H8 |
-1.9807 |
0.1777 |
-0.0205 |
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-1.9723 |
0.2558 |
-0.0112 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4865 |
1.3794 |
1.0894 |
2.1317 |
2.1289 |
2.1608 |
1.9207 |
| C2 |
1.4865 |
| 2.3984 |
2.2411 |
1.0944 |
1.0928 |
1.1008 |
3.2253 |
| O3 |
1.3794 |
2.3984 |
| 2.1021 |
2.6350 |
3.3262 |
2.7678 |
0.9682 |
| H4 |
1.0894 |
2.2411 |
2.1021 |
| 3.1020 |
2.5196 |
2.7427 |
2.2297 |
| H5 |
2.1317 |
1.0944 |
2.6350 |
3.1020 |
| 1.7744 |
1.7668 |
3.5369 |
| H6 |
2.1289 |
1.0928 |
3.3262 |
2.5196 |
1.7744 |
| 1.7734 |
4.0355 |
| H7 |
2.1608 |
1.1008 |
2.7678 |
2.7427 |
1.7668 |
1.7734 |
| 3.6197 |
| H8 |
1.9207 |
3.2253 |
0.9682 |
2.2297 |
3.5369 |
4.0355 |
3.6197 |
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Maximum atom distance is 4.0355Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
113.568 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.448 |
|
C1 |
C2 |
H6 |
110.314 |
|
C1 |
C2 |
H7 |
112.409 |
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C1 |
O3 |
H8 |
108.530 |
|
C2 |
C1 |
H4 |
120.129 |
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O3 |
C1 |
H4 |
116.244 |
|
H5 |
C2 |
H6 |
108.443 |
|
H5 |
C2 |
H7 |
107.190 |
|
H6 |
C2 |
H7 |
107.891 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.