|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHOCH2OH (hydroxy acetaldehyde)
1A' CS H in
1910171554
InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2 INChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N
B3LYP/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.9580 |
0.0000 |
|
0.6968 |
-0.6574 |
0.0000 |
C2 |
0.9454 |
-0.2294 |
0.0000 |
|
0.4819 |
0.8451 |
0.0000 |
O3 |
-1.3648 |
0.5056 |
0.0000 |
|
-0.5688 |
-1.3397 |
0.0000 |
O4 |
0.5065 |
-1.3837 |
0.0000 |
|
-0.6589 |
1.3179 |
0.0000 |
H5 |
-1.2880 |
-0.4966 |
0.0000 |
|
-1.2451 |
-0.5961 |
0.0000 |
H6 |
0.2300 |
1.5744 |
0.8852 |
|
1.3030 |
-0.9131 |
0.8852 |
H7 |
0.2300 |
1.5744 |
-0.8852 |
|
1.3030 |
-0.9131 |
-0.8852 |
H8 |
2.0217 |
0.0010 |
0.0000 |
|
1.3880 |
1.4699 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5178 |
1.4378 |
2.3958 |
1.9428 |
1.1029 |
1.1029 |
2.2367 |
C2 |
1.5178 |
| 2.4243 |
1.2349 |
2.2493 |
2.1328 |
2.1328 |
1.1006 |
O3 |
1.4378 |
2.4243 |
| 2.6592 |
1.0051 |
2.1140 |
2.1140 |
3.4239 |
O4 |
2.3958 |
1.2349 |
2.6592 |
| 2.0018 |
3.1000 |
3.1000 |
2.0525 |
H5 |
1.9428 |
2.2493 |
1.0051 |
2.0018 |
| 2.7160 |
2.7160 |
3.3468 |
H6 |
1.1029 |
2.1328 |
2.1140 |
3.1000 |
2.7160 |
| 1.7703 |
2.5435 |
H7 |
1.1029 |
2.1328 |
2.1140 |
3.1000 |
2.7160 |
1.7703 |
| 2.5435 |
H8 |
2.2367 |
1.1006 |
3.4239 |
2.0525 |
3.3468 |
2.5435 |
2.5435 |
|
Maximum atom distance is 3.4239Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
120.654 |
|
C2 |
C1 |
O3 |
110.190 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
116.447 |
|
C1 |
O3 |
H5 |
103.955 |
C2 |
C1 |
H6 |
107.899 |
|
C2 |
C1 |
H7 |
107.899 |
O3 |
C1 |
H6 |
111.950 |
|
O3 |
C1 |
H7 |
111.950 |
O4 |
C2 |
H8 |
122.899 |
|
H6 |
C1 |
H7 |
106.753 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.