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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 CHOCH2OH (hydroxy acetaldehyde)
1A' CS H in
1910171554
InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2 INChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.9247 |
0.0000 |
|
0.6722 |
-0.6350 |
0.0000 |
| C2 |
0.9169 |
-0.2702 |
0.0000 |
|
0.4332 |
0.8520 |
0.0000 |
| O3 |
-1.3352 |
0.5640 |
0.0000 |
|
-0.5069 |
-1.3579 |
0.0000 |
| O4 |
0.5155 |
-1.3830 |
0.0000 |
|
-0.6514 |
1.3244 |
0.0000 |
| H5 |
-1.4054 |
-0.3763 |
0.0000 |
|
-1.2386 |
-0.7633 |
0.0000 |
| H6 |
0.2359 |
1.5282 |
0.8746 |
|
1.2729 |
-0.8779 |
0.8746 |
| H7 |
0.2359 |
1.5282 |
-0.8746 |
|
1.2729 |
-0.8779 |
-0.8746 |
| H8 |
1.9902 |
-0.0549 |
0.0000 |
|
1.3267 |
1.4845 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5061 |
1.3831 |
2.3646 |
1.9151 |
1.0884 |
1.0884 |
2.2182 |
| C2 |
1.5061 |
| 2.4016 |
1.1830 |
2.3247 |
2.1125 |
2.1125 |
1.0947 |
| O3 |
1.3831 |
2.4016 |
| 2.6862 |
0.9428 |
2.0403 |
2.0403 |
3.3825 |
| O4 |
2.3646 |
1.1830 |
2.6862 |
| 2.1687 |
3.0525 |
3.0525 |
1.9846 |
| H5 |
1.9151 |
2.3247 |
0.9428 |
2.1687 |
| 2.6618 |
2.6618 |
3.4107 |
| H6 |
1.0884 |
2.1125 |
2.0403 |
3.0525 |
2.6618 |
| 1.7491 |
2.5196 |
| H7 |
1.0884 |
2.1125 |
2.0403 |
3.0525 |
2.6618 |
1.7491 |
| 2.5196 |
| H8 |
2.2182 |
1.0947 |
3.3825 |
1.9846 |
3.4107 |
2.5196 |
2.5196 |
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Maximum atom distance is 3.4107Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
122.665 |
|
C2 |
C1 |
O3 |
112.381 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.161 |
|
C1 |
O3 |
H5 |
109.386 |
|
C2 |
C1 |
H6 |
107.934 |
|
C2 |
C1 |
H7 |
107.934 |
|
O3 |
C1 |
H6 |
110.722 |
|
O3 |
C1 |
H7 |
110.722 |
|
O4 |
C2 |
H8 |
121.174 |
|
H6 |
C1 |
H7 |
106.935 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.