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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
B2PLYP=FULLultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-0.9307 |
0.0000 |
|
-0.6737 |
-0.6421 |
0.0000 |
| C2 |
-0.9238 |
0.2516 |
0.0000 |
|
0.8195 |
-0.4951 |
0.0000 |
| O3 |
1.3441 |
-0.5491 |
0.0000 |
|
-1.3248 |
0.5941 |
0.0000 |
| O4 |
-0.5083 |
1.3871 |
0.0000 |
|
1.3548 |
0.5891 |
0.0000 |
| H5 |
1.3434 |
0.4185 |
0.0000 |
|
-0.6239 |
1.2612 |
0.0000 |
| H6 |
-0.2418 |
-1.5404 |
0.8779 |
|
-0.9482 |
-1.2378 |
0.8779 |
| H7 |
-0.2418 |
-1.5404 |
-0.8779 |
|
-0.9482 |
-1.2378 |
-0.8779 |
| H8 |
-2.0031 |
0.0325 |
0.0000 |
|
1.4055 |
-1.4276 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5005 |
1.3972 |
2.3729 |
1.9040 |
1.0959 |
1.0959 |
2.2226 |
| C2 |
1.5005 |
| 2.4051 |
1.2091 |
2.2733 |
2.1089 |
2.1089 |
1.1013 |
| O3 |
1.3972 |
2.4051 |
| 2.6796 |
0.9676 |
2.0661 |
2.0661 |
3.3973 |
| O4 |
2.3729 |
1.2091 |
2.6796 |
| 2.0898 |
3.0679 |
3.0679 |
2.0172 |
| H5 |
1.9040 |
2.2733 |
0.9676 |
2.0898 |
| 2.6685 |
2.6685 |
3.3687 |
| H6 |
1.0959 |
2.1089 |
2.0661 |
3.0679 |
2.6685 |
| 1.7558 |
2.5193 |
| H7 |
1.0959 |
2.1089 |
2.0661 |
3.0679 |
2.6685 |
1.7558 |
| 2.5193 |
| H8 |
2.2226 |
1.1013 |
3.3973 |
2.0172 |
3.3687 |
2.5193 |
2.5193 |
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Maximum atom distance is 3.3973Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.900 |
|
C2 |
C1 |
O3 |
112.153 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.525 |
|
C1 |
O3 |
H5 |
105.808 |
|
C2 |
C1 |
H6 |
107.610 |
|
C2 |
C1 |
H7 |
107.610 |
|
O3 |
C1 |
H6 |
111.361 |
|
O3 |
C1 |
H7 |
111.361 |
|
O4 |
C2 |
H8 |
121.575 |
|
H6 |
C1 |
H7 |
106.469 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.