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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
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0484 |
-1.4865 |
0.0000 |
|
-0.8113 |
1.6281 |
0.0000 |
| C2 |
0.0000 |
-0.6671 |
0.0000 |
|
-0.5873 |
0.3165 |
0.0000 |
| C3 |
-0.3437 |
0.5995 |
0.0000 |
|
0.3647 |
-0.5869 |
0.0000 |
| O4 |
-0.9029 |
1.6283 |
0.0000 |
|
1.0052 |
-1.5672 |
0.0000 |
| H5 |
2.0796 |
-1.1356 |
0.0000 |
|
-0.0132 |
2.3694 |
0.0000 |
| H6 |
0.9148 |
-2.5658 |
0.0000 |
|
-1.8248 |
2.0224 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
| C1 |
|
1.3306 |
2.5078 |
3.6755 |
1.0893 |
1.0875 |
| C2 |
1.3306 |
|
1.3124 |
2.4666 |
2.1317 |
2.1075 |
| C3 |
2.5078 |
1.3124 |
|
1.1710 |
2.9804 |
3.4062 |
| O4 |
3.6755 |
2.4666 |
1.1710 |
| 4.0662 |
4.5710 |
| H5 |
1.0893 |
2.1317 |
2.9804 |
4.0662 |
| 1.8445 |
| H6 |
1.0875 |
2.1075 |
3.4062 |
4.5710 |
1.8445 |
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Maximum atom distance is 4.5710Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
143.189 |
|
C2 |
C3 |
O4 |
166.657 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
123.199 |
|
C2 |
C1 |
H6 |
120.951 |
|
H5 |
C1 |
H6 |
115.850 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.