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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
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1518 |
-0.7460 |
0.0000 |
|
-0.4990 |
-0.5749 |
0.0000 |
| C2 |
0.0000 |
0.7222 |
0.0000 |
|
0.5726 |
0.4401 |
0.0000 |
| C3 |
1.2176 |
1.2896 |
0.0000 |
|
0.2805 |
1.7512 |
0.0000 |
| O4 |
-1.2219 |
-1.3300 |
0.0000 |
|
-0.3100 |
-1.7793 |
0.0000 |
| H5 |
0.8228 |
-1.3072 |
0.0000 |
|
-1.5379 |
-0.1442 |
0.0000 |
| H6 |
-0.9225 |
1.3104 |
0.0000 |
|
1.6011 |
0.0670 |
0.0000 |
| H7 |
1.3591 |
2.3720 |
0.0000 |
|
1.0526 |
2.5230 |
0.0000 |
| H8 |
2.1207 |
0.6702 |
0.0000 |
|
-0.7609 |
2.0899 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4760 |
2.4533 |
1.2192 |
1.1246 |
2.1960 |
3.4647 |
2.6776 |
| C2 |
1.4760 |
|
1.3433 |
2.3885 |
2.1899 |
1.0941 |
2.1375 |
2.1214 |
| C3 |
2.4533 |
1.3433 |
| 3.5796 |
2.6266 |
2.1402 |
1.0916 |
1.0951 |
| O4 |
1.2192 |
2.3885 |
3.5796 |
| 2.0448 |
2.6573 |
4.5129 |
3.8954 |
| H5 |
1.1246 |
2.1899 |
2.6266 |
2.0448 |
| 3.1461 |
3.7181 |
2.3653 |
| H6 |
2.1960 |
1.0941 |
2.1402 |
2.6573 |
3.1461 |
| 2.5165 |
3.1099 |
| H7 |
3.4647 |
2.1375 |
1.0916 |
4.5129 |
3.7181 |
2.5165 |
| 1.8645 |
| H8 |
2.6776 |
2.1214 |
1.0951 |
3.8954 |
2.3653 |
3.1099 |
1.8645 |
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Maximum atom distance is 4.5129Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.884 |
|
C2 |
C1 |
O4 |
124.526 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
116.620 |
|
C2 |
C1 |
H5 |
114.038 |
|
C2 |
C3 |
H7 |
122.430 |
|
C2 |
C3 |
H8 |
120.573 |
|
C3 |
C2 |
H6 |
122.496 |
|
O4 |
C1 |
H5 |
121.436 |
|
H7 |
C3 |
H8 |
116.998 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.