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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
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.9411 |
0.0000 |
|
0.6857 |
-0.6446 |
0.0000 |
| C2 |
0.9460 |
-0.2438 |
0.0000 |
|
0.4703 |
0.8563 |
0.0000 |
| O3 |
-1.3685 |
0.5438 |
0.0000 |
|
-0.5410 |
-1.3696 |
0.0000 |
| O4 |
0.5423 |
-1.4004 |
0.0000 |
|
-0.6489 |
1.3543 |
0.0000 |
| H5 |
-1.4800 |
-0.4052 |
0.0000 |
|
-1.3089 |
-0.8008 |
0.0000 |
| H6 |
0.2008 |
1.5495 |
0.8773 |
|
1.2665 |
-0.9150 |
0.8773 |
| H7 |
0.2008 |
1.5495 |
-0.8773 |
|
1.2665 |
-0.9150 |
-0.8773 |
| H8 |
2.0120 |
-0.0250 |
0.0000 |
|
1.3598 |
1.4831 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5162 |
1.4250 |
2.4035 |
2.0007 |
1.0863 |
1.0863 |
2.2319 |
| C2 |
1.5162 |
| 2.4448 |
1.2250 |
2.4313 |
2.1309 |
2.1309 |
1.0882 |
| O3 |
1.4250 |
2.4448 |
| 2.7260 |
0.9556 |
2.0600 |
2.0600 |
3.4280 |
| O4 |
2.4035 |
1.2250 |
2.7260 |
| 2.2539 |
3.0965 |
3.0965 |
2.0128 |
| H5 |
2.0007 |
2.4313 |
0.9556 |
2.2539 |
| 2.7231 |
2.7231 |
3.5126 |
| H6 |
1.0863 |
2.1309 |
2.0600 |
3.0965 |
2.7231 |
| 1.7546 |
2.5552 |
| H7 |
1.0863 |
2.1309 |
2.0600 |
3.0965 |
2.7231 |
1.7546 |
| 2.5552 |
| H8 |
2.2319 |
1.0882 |
3.4280 |
2.0128 |
3.5126 |
2.5552 |
2.5552 |
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Maximum atom distance is 3.5126Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
122.159 |
|
C2 |
C1 |
O3 |
112.413 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
117.004 |
|
C1 |
O3 |
H5 |
112.891 |
|
C2 |
C1 |
H6 |
108.807 |
|
C2 |
C1 |
H7 |
108.807 |
|
O3 |
C1 |
H6 |
109.489 |
|
O3 |
C1 |
H7 |
109.489 |
|
O4 |
C2 |
H8 |
120.838 |
|
H6 |
C1 |
H7 |
107.721 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.