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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 C3H2O (Propadienal)
1A' CS (bent)
1910171554
InChI=1S/C3H2O/c1-2-3-4/h1H2 INChIKey=TURAMGVWNUTQKH-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0062 |
-1.5385 |
0.0000 |
|
-1.8335 |
0.1325 |
0.0000 |
| C2 |
0.0000 |
-0.6575 |
0.0000 |
|
-0.5748 |
-0.3193 |
0.0000 |
| C3 |
-0.3301 |
0.6119 |
0.0000 |
|
0.6952 |
0.0086 |
0.0000 |
| O4 |
-0.8676 |
1.6718 |
0.0000 |
|
1.8828 |
0.0534 |
0.0000 |
| H5 |
2.0691 |
-1.2488 |
0.0000 |
|
-2.0965 |
1.2024 |
0.0000 |
| H6 |
0.8146 |
-2.6211 |
0.0000 |
|
-2.6869 |
-0.5606 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
| C1 |
|
1.3374 |
2.5317 |
3.7171 |
1.1017 |
1.0994 |
| C2 |
1.3374 |
|
1.3116 |
2.4856 |
2.1520 |
2.1259 |
| C3 |
2.5317 |
1.3116 |
|
1.1884 |
3.0362 |
3.4296 |
| O4 |
3.7171 |
2.4856 |
1.1884 |
| 4.1418 |
4.6107 |
| H5 |
1.1017 |
2.1520 |
3.0362 |
4.1418 |
| 1.8593 |
| H6 |
1.0994 |
2.1259 |
3.4296 |
4.6107 |
1.8593 |
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Maximum atom distance is 4.6107Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
145.780 |
|
C2 |
C3 |
O4 |
167.688 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
123.552 |
|
C2 |
C1 |
H6 |
121.170 |
|
H5 |
C1 |
H6 |
115.277 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.