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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
PBEPBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0912 |
0.5091 |
-0.1039 |
|
0.1113 |
0.5097 |
-0.0780 |
| C2 |
1.2297 |
-0.1634 |
0.0111 |
|
-1.2352 |
-0.1156 |
0.0011 |
| O3 |
-1.1732 |
-0.3453 |
0.0249 |
|
1.1587 |
-0.3917 |
0.0092 |
| H4 |
-0.2275 |
1.5352 |
0.2678 |
|
0.2862 |
1.5098 |
0.3452 |
| H5 |
1.2961 |
-1.0216 |
-0.6829 |
|
-1.3325 |
-0.9346 |
-0.7354 |
| H6 |
2.0402 |
0.5424 |
-0.2359 |
|
-2.0167 |
0.6328 |
-0.2112 |
| H7 |
1.4321 |
-0.5618 |
1.0313 |
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-1.4564 |
-0.5566 |
0.9996 |
| H8 |
-1.9868 |
0.1942 |
-0.0231 |
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1.9930 |
0.1174 |
-0.0104 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4867 |
1.3847 |
1.0999 |
2.1454 |
2.1357 |
2.1807 |
1.9233 |
| C2 |
1.4867 |
| 2.4098 |
2.2527 |
1.1057 |
1.1027 |
1.1138 |
3.2366 |
| O3 |
1.3847 |
2.4098 |
| 2.1189 |
2.6562 |
3.3439 |
2.8012 |
0.9775 |
| H4 |
1.0999 |
2.2527 |
2.1189 |
| 3.1245 |
2.5262 |
2.7811 |
2.2312 |
| H5 |
2.1454 |
1.1057 |
2.6562 |
3.1245 |
| 1.7888 |
1.7800 |
3.5625 |
| H6 |
2.1357 |
1.1027 |
3.3439 |
2.5262 |
1.7888 |
| 1.7874 |
4.0477 |
| H7 |
2.1807 |
1.1138 |
2.8012 |
2.7811 |
1.7800 |
1.7874 |
| 3.6568 |
| H8 |
1.9233 |
3.2366 |
0.9775 |
2.2312 |
3.5625 |
4.0477 |
3.6568 |
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Maximum atom distance is 4.0477Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
114.077 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.848 |
|
C1 |
C2 |
H6 |
110.254 |
|
C1 |
C2 |
H7 |
113.207 |
|
C1 |
O3 |
H8 |
107.774 |
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C2 |
C1 |
H4 |
120.400 |
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O3 |
C1 |
H4 |
116.576 |
|
H5 |
C2 |
H6 |
108.187 |
|
H5 |
C2 |
H7 |
106.643 |
|
H6 |
C2 |
H7 |
107.489 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.