|
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
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.9393 |
0.0000 |
|
0.6764 |
-0.6518 |
0.0000 |
| C2 |
0.9285 |
-0.2596 |
0.0000 |
|
0.4574 |
0.8487 |
0.0000 |
| O3 |
-1.3471 |
0.5533 |
0.0000 |
|
-0.5362 |
-1.3539 |
0.0000 |
| O4 |
0.5044 |
-1.3929 |
0.0000 |
|
-0.6530 |
1.3298 |
0.0000 |
| H5 |
-1.3295 |
-0.4097 |
0.0000 |
|
-1.2176 |
-0.6731 |
0.0000 |
| H6 |
0.2421 |
1.5462 |
0.8865 |
|
1.2814 |
-0.8985 |
0.8865 |
| H7 |
0.2421 |
1.5462 |
-0.8865 |
|
1.2814 |
-0.8985 |
-0.8865 |
| H8 |
2.0151 |
-0.0442 |
0.0000 |
|
1.3664 |
1.4818 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5164 |
1.4013 |
2.3862 |
1.8941 |
1.1013 |
1.1013 |
2.2423 |
| C2 |
1.5164 |
| 2.4164 |
1.2101 |
2.2630 |
2.1255 |
2.1255 |
1.1077 |
| O3 |
1.4013 |
2.4164 |
| 2.6862 |
0.9632 |
2.0730 |
2.0730 |
3.4149 |
| O4 |
2.3862 |
1.2101 |
2.6862 |
| 2.0809 |
3.0811 |
3.0811 |
2.0251 |
| H5 |
1.8941 |
2.2630 |
0.9632 |
2.0809 |
| 2.6611 |
2.6611 |
3.3646 |
| H6 |
1.1013 |
2.1255 |
2.0730 |
3.0811 |
2.6611 |
| 1.7730 |
2.5414 |
| H7 |
1.1013 |
2.1255 |
2.0730 |
3.0811 |
2.6611 |
1.7730 |
| 2.5414 |
| H8 |
2.2423 |
1.1077 |
3.4149 |
2.0251 |
3.3646 |
2.5414 |
2.5414 |
|
Maximum atom distance is 3.4149Å
between atoms O3 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.728 |
|
C2 |
C1 |
O3 |
111.767 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.548 |
|
C1 |
O3 |
H5 |
104.948 |
|
C2 |
C1 |
H6 |
107.521 |
|
C2 |
C1 |
H7 |
107.521 |
|
O3 |
C1 |
H6 |
111.292 |
|
O3 |
C1 |
H7 |
111.292 |
|
O4 |
C2 |
H8 |
121.724 |
|
H6 |
C1 |
H7 |
107.220 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.