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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
HF/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0979 |
0.5107 |
-0.1161 |
|
-0.0787 |
0.5200 |
-0.0849 |
| C2 |
1.2248 |
-0.1648 |
0.0115 |
|
1.2179 |
-0.2102 |
0.0027 |
| O3 |
-1.1579 |
-0.3348 |
0.0300 |
|
-1.1695 |
-0.2931 |
0.0083 |
| H4 |
-0.2282 |
1.4994 |
0.3007 |
|
-0.1741 |
1.4857 |
0.3912 |
| H5 |
1.2861 |
-1.0074 |
-0.6685 |
|
1.2504 |
-1.0115 |
-0.7273 |
| H6 |
2.0297 |
0.5235 |
-0.2198 |
|
2.0482 |
0.4609 |
-0.1855 |
| H7 |
1.3836 |
-0.5448 |
1.0203 |
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1.3593 |
-0.6564 |
0.9867 |
| H8 |
-1.9689 |
0.1325 |
-0.0445 |
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-1.9626 |
0.2073 |
-0.0384 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4907 |
1.3637 |
1.0809 |
2.1272 |
2.1301 |
2.1448 |
1.9102 |
| C2 |
1.4907 |
| 2.3888 |
2.2281 |
1.0845 |
1.0841 |
1.0896 |
3.2080 |
| O3 |
1.3637 |
2.3888 |
| 2.0740 |
2.6293 |
3.3106 |
2.7357 |
0.9389 |
| H4 |
1.0809 |
2.2281 |
2.0740 |
| 3.0849 |
2.5142 |
2.7008 |
2.2400 |
| H5 |
2.1272 |
1.0845 |
2.6293 |
3.0849 |
| 1.7601 |
1.7538 |
3.5048 |
| H6 |
2.1301 |
1.0841 |
3.3106 |
2.5142 |
1.7601 |
| 1.7598 |
4.0215 |
| H7 |
2.1448 |
1.0896 |
2.7357 |
2.7008 |
1.7538 |
1.7598 |
| 3.5822 |
| H8 |
1.9102 |
3.2080 |
0.9389 |
2.2400 |
3.5048 |
4.0215 |
3.5822 |
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Maximum atom distance is 4.0215Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
113.553 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.397 |
|
C1 |
C2 |
H6 |
110.658 |
|
C1 |
C2 |
H7 |
111.507 |
|
C1 |
O3 |
H8 |
110.757 |
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C2 |
C1 |
H4 |
119.241 |
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O3 |
C1 |
H4 |
115.597 |
|
H5 |
C2 |
H6 |
108.513 |
|
H5 |
C2 |
H7 |
107.544 |
|
H6 |
C2 |
H7 |
108.106 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.