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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
wB97X-D/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
-0.9265 |
0.0000 |
|
-0.6723 |
-0.6375 |
0.0000 |
C2 |
-0.9326 |
0.2753 |
0.0000 |
|
0.8414 |
-0.4873 |
0.0000 |
O3 |
1.3545 |
-0.5898 |
0.0000 |
|
-1.3600 |
0.5770 |
0.0000 |
O4 |
-0.5183 |
1.4078 |
0.0000 |
|
1.3782 |
0.5927 |
0.0000 |
H5 |
1.4038 |
0.3743 |
0.0000 |
|
-0.6943 |
1.2762 |
0.0000 |
H6 |
-0.2396 |
-1.5340 |
0.8843 |
|
-0.9482 |
-1.2294 |
0.8843 |
H7 |
-0.2396 |
-1.5340 |
-0.8843 |
|
-0.9482 |
-1.2294 |
-0.8843 |
H8 |
-2.0195 |
0.0571 |
0.0000 |
|
1.4310 |
-1.4261 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5212 |
1.3958 |
2.3912 |
1.9139 |
1.0993 |
1.0993 |
2.2463 |
C2 |
1.5212 |
| 2.4452 |
1.2059 |
2.3385 |
2.1297 |
2.1297 |
1.1086 |
O3 |
1.3958 |
2.4452 |
| 2.7382 |
0.9654 |
2.0530 |
2.0530 |
3.4355 |
O4 |
2.3912 |
1.2059 |
2.7382 |
| 2.1823 |
3.0845 |
3.0845 |
2.0195 |
H5 |
1.9139 |
2.3385 |
0.9654 |
2.1823 |
| 2.6692 |
2.6692 |
3.4380 |
H6 |
1.0993 |
2.1297 |
2.0530 |
3.0845 |
2.6692 |
| 1.7685 |
2.5459 |
H7 |
1.0993 |
2.1297 |
2.0530 |
3.0845 |
2.6692 |
1.7685 |
| 2.5459 |
H8 |
2.2463 |
1.1086 |
3.4355 |
2.0195 |
3.4380 |
2.5459 |
2.5459 |
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Maximum atom distance is 3.4380Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
122.097 |
|
C2 |
C1 |
O3 |
113.851 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
116.459 |
|
C1 |
O3 |
H5 |
106.884 |
C2 |
C1 |
H6 |
107.637 |
|
C2 |
C1 |
H7 |
107.637 |
O3 |
C1 |
H6 |
110.174 |
|
O3 |
C1 |
H7 |
110.174 |
O4 |
C2 |
H8 |
121.444 |
|
H6 |
C1 |
H7 |
107.104 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.