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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 CH2CHCHO (Acrolein)
1A' CS trans
1910171554
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 INChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1447 |
-0.7528 |
0.0000 |
|
-0.4940 |
-0.5862 |
0.0000 |
| C2 |
0.0000 |
0.7205 |
0.0000 |
|
0.5600 |
0.4534 |
0.0000 |
| C3 |
1.2097 |
1.2933 |
0.0000 |
|
0.2439 |
1.7540 |
0.0000 |
| O4 |
-1.2170 |
-1.3261 |
0.0000 |
|
-0.2648 |
-1.7803 |
0.0000 |
| H5 |
0.8075 |
-1.3245 |
0.0000 |
|
-1.5376 |
-0.2059 |
0.0000 |
| H6 |
-0.9217 |
1.2996 |
0.0000 |
|
1.5901 |
0.1015 |
0.0000 |
| H7 |
1.3403 |
2.3722 |
0.0000 |
|
1.0003 |
2.5344 |
0.0000 |
| H8 |
2.1202 |
0.6949 |
0.0000 |
|
-0.7941 |
2.0851 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4804 |
2.4538 |
1.2160 |
1.1107 |
2.1946 |
3.4599 |
2.6881 |
| C2 |
1.4804 |
|
1.3385 |
2.3811 |
2.1987 |
1.0885 |
2.1270 |
2.1203 |
| C3 |
2.4538 |
1.3385 |
| 3.5708 |
2.6486 |
2.1315 |
1.0868 |
1.0895 |
| O4 |
1.2160 |
2.3811 |
3.5708 |
| 2.0245 |
2.6423 |
4.4963 |
3.9015 |
| H5 |
1.1107 |
2.1987 |
2.6486 |
2.0245 |
| 3.1427 |
3.7349 |
2.4086 |
| H6 |
2.1946 |
1.0885 |
2.1315 |
2.6423 |
3.1427 |
| 2.5034 |
3.1014 |
| H7 |
3.4599 |
2.1270 |
1.0868 |
4.4963 |
3.7349 |
2.5034 |
| 1.8497 |
| H8 |
2.6881 |
2.1203 |
1.0895 |
3.9015 |
2.4086 |
3.1014 |
1.8497 |
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Maximum atom distance is 4.4963Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.945 |
|
C2 |
C1 |
O4 |
123.740 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.531 |
|
C2 |
C1 |
H5 |
115.373 |
|
C2 |
C3 |
H7 |
122.234 |
|
C2 |
C3 |
H8 |
121.350 |
|
C3 |
C2 |
H6 |
122.524 |
|
O4 |
C1 |
H5 |
120.887 |
|
H7 |
C3 |
H8 |
116.416 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.