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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
BLYP/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.6239 |
-1.7796 |
0.0000 |
|
-1.5839 |
1.0235 |
0.0000 |
C2 |
0.0000 |
-0.5982 |
0.0000 |
|
-0.5815 |
0.1401 |
0.0000 |
C3 |
-0.1921 |
0.6827 |
0.0000 |
|
0.6187 |
-0.3467 |
0.0000 |
O4 |
-0.5475 |
1.8476 |
0.0000 |
|
1.6679 |
-0.9652 |
0.0000 |
H5 |
1.7201 |
-1.8830 |
0.0000 |
|
-1.4276 |
2.1134 |
0.0000 |
H6 |
0.0692 |
-2.7275 |
0.0000 |
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-2.6354 |
0.7063 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
C1 |
|
1.3360 |
2.5939 |
3.8116 |
1.1011 |
1.0984 |
C2 |
1.3360 |
|
1.2951 |
2.5063 |
2.1470 |
2.1305 |
C3 |
2.5939 |
1.2951 |
|
1.2180 |
3.1999 |
3.4202 |
O4 |
3.8116 |
2.5063 |
1.2180 |
| 4.3657 |
4.6165 |
H5 |
1.1011 |
2.1470 |
3.1999 |
4.3657 |
| 1.8544 |
H6 |
1.0984 |
2.1305 |
3.4202 |
4.6165 |
1.8544 |
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Maximum atom distance is 4.6165Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
160.689 |
|
C2 |
C3 |
O4 |
171.558 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H5 |
123.228 |
|
C2 |
C1 |
H6 |
121.827 |
H5 |
C1 |
H6 |
114.945 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.