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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
PBE1PBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1308 |
-0.7660 |
0.0000 |
|
-0.5128 |
-0.5838 |
0.0000 |
| C2 |
0.0000 |
0.7384 |
0.0000 |
|
0.5738 |
0.4648 |
0.0000 |
| C3 |
1.1940 |
1.3389 |
0.0000 |
|
0.2888 |
1.7706 |
0.0000 |
| O4 |
-1.2170 |
-1.3848 |
0.0000 |
|
-0.3100 |
-1.8173 |
0.0000 |
| H5 |
0.8630 |
-1.2896 |
0.0000 |
|
-1.5453 |
-0.1412 |
0.0000 |
| H6 |
-0.9325 |
1.3165 |
0.0000 |
|
1.6099 |
0.1041 |
0.0000 |
| H7 |
1.3046 |
2.4283 |
0.0000 |
|
1.0657 |
2.5422 |
0.0000 |
| H8 |
2.1214 |
0.7546 |
0.0000 |
|
-0.7490 |
2.1234 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5101 |
2.4872 |
1.2500 |
1.1233 |
2.2314 |
3.5020 |
2.7175 |
| C2 |
1.5101 |
|
1.3365 |
2.4472 |
2.2040 |
1.0971 |
2.1348 |
2.1214 |
| C3 |
2.4872 |
1.3365 |
| 3.6375 |
2.6493 |
2.1266 |
1.0949 |
1.0961 |
| O4 |
1.2500 |
2.4472 |
3.6375 |
| 2.0821 |
2.7162 |
4.5714 |
3.9650 |
| H5 |
1.1233 |
2.2040 |
2.6493 |
2.0821 |
| 3.1647 |
3.7441 |
2.4005 |
| H6 |
2.2314 |
1.0971 |
2.1266 |
2.7162 |
3.1647 |
| 2.4981 |
3.1051 |
| H7 |
3.5020 |
2.1348 |
1.0949 |
4.5714 |
3.7441 |
2.4981 |
| 1.8623 |
| H8 |
2.7175 |
2.1214 |
1.0961 |
3.9650 |
2.4005 |
3.1051 |
1.8623 |
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Maximum atom distance is 4.5714Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.670 |
|
C2 |
C1 |
O4 |
124.643 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.824 |
|
C2 |
C1 |
H5 |
112.815 |
|
C2 |
C3 |
H7 |
122.494 |
|
C2 |
C3 |
H8 |
121.085 |
|
C3 |
C2 |
H6 |
121.506 |
|
O4 |
C1 |
H5 |
122.542 |
|
H7 |
C3 |
H8 |
116.420 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.