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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
M06-2X/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1512 |
-0.7462 |
0.0000 |
|
-0.4849 |
-0.5870 |
0.0000 |
| C2 |
0.0000 |
0.7244 |
0.0000 |
|
0.5630 |
0.4558 |
0.0000 |
| C3 |
1.2124 |
1.2765 |
0.0000 |
|
0.2292 |
1.7455 |
0.0000 |
| O4 |
-1.2158 |
-1.3166 |
0.0000 |
|
-0.2583 |
-1.7734 |
0.0000 |
| H5 |
0.8059 |
-1.3115 |
0.0000 |
|
-1.5264 |
-0.1988 |
0.0000 |
| H6 |
-0.9153 |
1.3096 |
0.0000 |
|
1.5938 |
0.1126 |
0.0000 |
| H7 |
1.3619 |
2.3509 |
0.0000 |
|
0.9703 |
2.5377 |
0.0000 |
| H8 |
2.1065 |
0.6562 |
0.0000 |
|
-0.8154 |
2.0502 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4783 |
2.4394 |
1.2078 |
1.1116 |
2.1933 |
3.4469 |
2.6578 |
| C2 |
1.4783 |
|
1.3322 |
2.3756 |
2.1896 |
1.0865 |
2.1214 |
2.1076 |
| C3 |
2.4394 |
1.3322 |
| 3.5525 |
2.6197 |
2.1280 |
1.0848 |
1.0882 |
| O4 |
1.2078 |
2.3756 |
3.5525 |
| 2.0217 |
2.6434 |
4.4827 |
3.8639 |
| H5 |
1.1116 |
2.1896 |
2.6197 |
2.0217 |
| 3.1358 |
3.7044 |
2.3587 |
| H6 |
2.1933 |
1.0865 |
2.1280 |
2.6434 |
3.1358 |
| 2.5040 |
3.0917 |
| H7 |
3.4469 |
2.1214 |
1.0848 |
4.4827 |
3.7044 |
2.5040 |
| 1.8511 |
| H8 |
2.6578 |
2.1076 |
1.0882 |
3.8639 |
2.3587 |
3.0917 |
1.8511 |
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Maximum atom distance is 4.4827Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.353 |
|
C2 |
C1 |
O4 |
124.050 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.726 |
|
C2 |
C1 |
H5 |
114.698 |
|
C2 |
C3 |
H7 |
122.400 |
|
C2 |
C3 |
H8 |
120.767 |
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C3 |
C2 |
H6 |
122.921 |
|
O4 |
C1 |
H5 |
121.252 |
|
H7 |
C3 |
H8 |
116.832 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.