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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(T)=FULL/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1906 |
-1.8049 |
0.0000 |
|
-1.8015 |
0.2201 |
0.0000 |
C2 |
-0.3842 |
-0.5884 |
0.0000 |
|
-0.5947 |
-0.3745 |
0.0000 |
C3 |
0.0000 |
0.6822 |
0.0000 |
|
0.6821 |
-0.0112 |
0.0000 |
O4 |
0.0392 |
1.8654 |
0.0000 |
|
1.8658 |
0.0087 |
0.0000 |
H5 |
1.2665 |
-1.9554 |
0.0000 |
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-1.9344 |
1.2983 |
0.0000 |
H6 |
-0.4188 |
-2.7012 |
0.0000 |
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-2.7077 |
-0.3746 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 |
|
1.3454 |
2.4943 |
3.6734 |
1.0863 |
1.0839 |
C2 |
1.3454 |
|
1.3274 |
2.4901 |
2.1432 |
2.1130 |
C3 |
2.4943 |
1.3274 |
|
1.1839 |
2.9259 |
3.4092 |
O4 |
3.6734 |
2.4901 |
1.1839 |
| 4.0131 |
4.5896 |
H5 |
1.0863 |
2.1432 |
2.9259 |
4.0131 |
| 1.8430 |
H6 |
1.0839 |
2.1130 |
3.4092 |
4.5896 |
1.8430 |
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Maximum atom distance is 4.5896Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
137.884 |
|
C2 |
C3 |
O4 |
165.075 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
123.258 |
|
C2 |
C1 |
H6 |
120.494 |
H5 |
C1 |
H6 |
116.248 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.