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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
MP2=FULL/6-311G**
Point group is C1
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0948 |
0.5125 |
-0.1163 |
|
0.1162 |
0.5145 |
-0.0836 |
C2 |
1.2228 |
-0.1650 |
0.0141 |
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-1.2286 |
-0.1151 |
0.0024 |
O3 |
-1.1596 |
-0.3436 |
0.0228 |
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1.1444 |
-0.3918 |
0.0023 |
H4 |
-0.2254 |
1.5153 |
0.2869 |
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0.2864 |
1.4836 |
0.3821 |
H5 |
1.2686 |
-1.0282 |
-0.6550 |
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-1.3074 |
-0.9318 |
-0.7199 |
H6 |
2.0318 |
0.5213 |
-0.2439 |
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-2.0078 |
0.6189 |
-0.2127 |
H7 |
1.3940 |
-0.5286 |
1.0368 |
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-1.4183 |
-0.5350 |
1.0000 |
H8 |
-1.9597 |
0.1843 |
0.0062 |
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1.9656 |
0.1027 |
0.0198 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
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1.4873 |
1.3733 |
1.0887 |
2.1267 |
2.1305 |
2.1518 |
1.8975 |
C2 |
1.4873 |
| 2.3891 |
2.2350 |
1.0931 |
1.0918 |
1.0989 |
3.2016 |
O3 |
1.3733 |
2.3891 |
| 2.0971 |
2.6124 |
3.3173 |
2.7538 |
0.9587 |
H4 |
1.0887 |
2.2350 |
2.0971 |
| 3.0966 |
2.5229 |
2.7134 |
2.2041 |
H5 |
2.1267 |
1.0931 |
2.6124 |
3.0966 |
| 1.7755 |
1.7685 |
3.5113 |
H6 |
2.1305 |
1.0918 |
3.3173 |
2.5229 |
1.7755 |
| 1.7746 |
4.0135 |
H7 |
2.1518 |
1.0989 |
2.7538 |
2.7134 |
1.7685 |
1.7746 |
| 3.5802 |
H8 |
1.8975 |
3.2016 |
0.9587 |
2.2041 |
3.5113 |
4.0135 |
3.5802 |
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Maximum atom distance is 4.0135Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
113.204 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.074 |
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C1 |
C2 |
H6 |
110.448 |
C1 |
C2 |
H7 |
111.737 |
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C1 |
O3 |
H8 |
107.579 |
C2 |
C1 |
H4 |
119.565 |
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O3 |
C1 |
H4 |
116.341 |
H5 |
C2 |
H6 |
108.703 |
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H5 |
C2 |
H7 |
107.572 |
H6 |
C2 |
H7 |
108.204 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.