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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
QCISD/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.8951 |
-1.6031 |
0.0000 |
|
-0.9491 |
1.5717 |
0.0000 |
C2 |
0.0000 |
-0.6277 |
0.0000 |
|
-0.5452 |
0.3110 |
0.0000 |
C3 |
-0.3024 |
0.6322 |
0.0000 |
|
0.3993 |
-0.5759 |
0.0000 |
O4 |
-0.7645 |
1.7068 |
0.0000 |
|
1.1039 |
-1.5097 |
0.0000 |
H5 |
1.9669 |
-1.4161 |
0.0000 |
|
-0.2556 |
2.4101 |
0.0000 |
H6 |
0.5928 |
-2.6468 |
0.0000 |
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-2.0055 |
1.8262 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 |
|
1.3239 |
2.5358 |
3.7027 |
1.0880 |
1.0866 |
C2 |
1.3239 |
|
1.2956 |
2.4565 |
2.1190 |
2.1044 |
C3 |
2.5358 |
1.2956 |
|
1.1698 |
3.0569 |
3.3990 |
O4 |
3.7027 |
2.4565 |
1.1698 |
| 4.1488 |
4.5603 |
H5 |
1.0880 |
2.1190 |
3.0569 |
4.1488 |
| 1.8447 |
H6 |
1.0866 |
2.1044 |
3.3990 |
4.5603 |
1.8447 |
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Maximum atom distance is 4.5603Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
150.957 |
|
C2 |
C3 |
O4 |
170.233 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
122.641 |
|
C2 |
C1 |
H6 |
121.306 |
H5 |
C1 |
H6 |
116.053 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.