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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
BLYP/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0854 |
0.5080 |
-0.0923 |
|
-0.0652 |
0.5146 |
-0.0693 |
| C2 |
1.2360 |
-0.1647 |
0.0108 |
|
1.2286 |
-0.2136 |
0.0030 |
| O3 |
-1.1811 |
-0.3430 |
0.0183 |
|
-1.1937 |
-0.2967 |
0.0031 |
| H4 |
-0.2348 |
1.5394 |
0.2275 |
|
-0.1745 |
1.5356 |
0.2967 |
| H5 |
1.3221 |
-0.9859 |
-0.7156 |
|
1.2834 |
-1.0039 |
-0.7596 |
| H6 |
2.0412 |
0.5527 |
-0.1848 |
|
2.0616 |
0.4798 |
-0.1602 |
| H7 |
1.4149 |
-0.6052 |
1.0114 |
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1.3885 |
-0.7053 |
0.9827 |
| H8 |
-1.9982 |
0.1831 |
0.0043 |
|
-1.9895 |
0.2612 |
0.0130 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4863 |
1.3918 |
1.0901 |
2.1450 |
2.1290 |
2.1698 |
1.9426 |
| C2 |
1.4863 |
| 2.4237 |
2.2615 |
1.0997 |
1.0960 |
1.1078 |
3.2529 |
| O3 |
1.3918 |
2.4237 |
| 2.1172 |
2.6866 |
3.3506 |
2.7918 |
0.9719 |
| H4 |
1.0901 |
2.2615 |
2.1172 |
| 3.1130 |
2.5147 |
2.8169 |
2.2358 |
| H5 |
2.1450 |
1.0997 |
2.6866 |
3.1130 |
| 1.7794 |
1.7709 |
3.5929 |
| H6 |
2.1290 |
1.0960 |
3.3506 |
2.5147 |
1.7794 |
| 1.7787 |
4.0607 |
| H7 |
2.1698 |
1.1078 |
2.7918 |
2.8169 |
1.7709 |
1.7787 |
| 3.6448 |
| H8 |
1.9426 |
3.2529 |
0.9719 |
2.2358 |
3.5929 |
4.0607 |
3.6448 |
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Maximum atom distance is 4.0607Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
114.688 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.207 |
|
C1 |
C2 |
H6 |
110.148 |
|
C1 |
C2 |
H7 |
112.716 |
|
C1 |
O3 |
H8 |
109.260 |
|
C2 |
C1 |
H4 |
121.988 |
|
O3 |
C1 |
H4 |
116.564 |
|
H5 |
C2 |
H6 |
108.268 |
|
H5 |
C2 |
H7 |
106.682 |
|
H6 |
C2 |
H7 |
107.624 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.