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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
MP2/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1596 |
-1.7964 |
0.0000 |
|
-1.7952 |
0.1727 |
0.0000 |
C2 |
-0.4047 |
-0.5818 |
0.0000 |
|
-0.5847 |
-0.4004 |
0.0000 |
C3 |
0.0000 |
0.6764 |
0.0000 |
|
0.6764 |
-0.0049 |
0.0000 |
O4 |
0.0861 |
1.8577 |
0.0000 |
|
1.8583 |
0.0726 |
0.0000 |
H5 |
1.2337 |
-1.9599 |
0.0000 |
|
-1.9509 |
1.2479 |
0.0000 |
H6 |
-0.4525 |
-2.6912 |
0.0000 |
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-2.6944 |
-0.4329 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 |
|
1.3393 |
2.4780 |
3.6548 |
1.0865 |
1.0841 |
C2 |
1.3393 |
|
1.3217 |
2.4884 |
2.1409 |
2.1099 |
C3 |
2.4780 |
1.3217 |
|
1.1844 |
2.9107 |
3.3979 |
O4 |
3.6548 |
2.4884 |
1.1844 |
| 3.9863 |
4.5806 |
H5 |
1.0865 |
2.1409 |
2.9107 |
3.9863 |
| 1.8380 |
H6 |
1.0841 |
2.1099 |
3.3979 |
4.5806 |
1.8380 |
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Maximum atom distance is 4.5806Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
137.251 |
|
C2 |
C3 |
O4 |
166.342 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
123.576 |
|
C2 |
C1 |
H6 |
120.703 |
H5 |
C1 |
H6 |
115.720 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.