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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
B97D3/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1096 |
-1.4429 |
0.0000 |
|
-0.6962 |
1.6818 |
0.0000 |
| C2 |
0.0000 |
-0.6873 |
0.0000 |
|
-0.5955 |
0.3431 |
0.0000 |
| C3 |
-0.3694 |
0.5801 |
0.0000 |
|
0.3182 |
-0.6097 |
0.0000 |
| O4 |
-0.9515 |
1.6076 |
0.0000 |
|
0.9178 |
-1.6270 |
0.0000 |
| H5 |
2.1252 |
-1.0211 |
0.0000 |
|
0.1763 |
2.3512 |
0.0000 |
| H6 |
1.0458 |
-2.5385 |
0.0000 |
|
-1.6774 |
2.1735 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
| C1 |
|
1.3425 |
2.5060 |
3.6815 |
1.0997 |
1.0974 |
| C2 |
1.3425 |
|
1.3201 |
2.4843 |
2.1512 |
2.1262 |
| C3 |
2.5060 |
1.3201 |
|
1.1809 |
2.9643 |
3.4246 |
| O4 |
3.6815 |
2.4843 |
1.1809 |
| 4.0467 |
4.6020 |
| H5 |
1.0997 |
2.1512 |
2.9643 |
4.0467 |
| 1.8621 |
| H6 |
1.0974 |
2.1262 |
3.4246 |
4.6020 |
1.8621 |
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Maximum atom distance is 4.6020Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
140.506 |
|
C2 |
C3 |
O4 |
166.719 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H5 |
123.191 |
|
C2 |
C1 |
H6 |
120.921 |
|
H5 |
C1 |
H6 |
115.889 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.