|
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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.9487 |
0.0000 |
|
0.6772 |
-0.6644 |
0.0000 |
| C2 |
0.9402 |
-0.2623 |
0.0000 |
|
0.4712 |
0.8548 |
0.0000 |
| O3 |
-1.3630 |
0.5647 |
0.0000 |
|
-0.5513 |
-1.3684 |
0.0000 |
| O4 |
0.5129 |
-1.4126 |
0.0000 |
|
-0.6493 |
1.3553 |
0.0000 |
| H5 |
-1.3632 |
-0.4155 |
0.0000 |
|
-1.2512 |
-0.6821 |
0.0000 |
| H6 |
0.2428 |
1.5640 |
0.8928 |
|
1.2865 |
-0.9219 |
0.8928 |
| H7 |
0.2428 |
1.5640 |
-0.8928 |
|
1.2865 |
-0.9219 |
-0.8928 |
| H8 |
2.0373 |
-0.0480 |
0.0000 |
|
1.3924 |
1.4879 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5331 |
1.4160 |
2.4164 |
1.9285 |
1.1112 |
1.1112 |
2.2680 |
| C2 |
1.5331 |
| 2.4472 |
1.2272 |
2.3085 |
2.1491 |
2.1491 |
1.1178 |
| O3 |
1.4160 |
2.4472 |
| 2.7255 |
0.9802 |
2.0914 |
2.0914 |
3.4550 |
| O4 |
2.4164 |
1.2272 |
2.7255 |
| 2.1245 |
3.1194 |
3.1194 |
2.0460 |
| H5 |
1.9285 |
2.3085 |
0.9802 |
2.1245 |
| 2.7008 |
2.7008 |
3.4202 |
| H6 |
1.1112 |
2.1491 |
2.0914 |
3.1194 |
2.7008 |
| 1.7856 |
2.5721 |
| H7 |
1.1112 |
2.1491 |
2.0914 |
3.1194 |
2.7008 |
1.7856 |
| 2.5721 |
| H8 |
2.2680 |
1.1178 |
3.4550 |
2.0460 |
3.4202 |
2.5721 |
2.5721 |
|
Maximum atom distance is 3.4550Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.794 |
|
C2 |
C1 |
O3 |
112.093 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.774 |
|
C1 |
O3 |
H5 |
105.744 |
|
C2 |
C1 |
H6 |
107.662 |
|
C2 |
C1 |
H7 |
107.662 |
|
O3 |
C1 |
H6 |
111.129 |
|
O3 |
C1 |
H7 |
111.129 |
|
O4 |
C2 |
H8 |
121.432 |
|
H6 |
C1 |
H7 |
106.932 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.