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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
HF/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1498 |
-0.7517 |
0.0000 |
|
-0.4937 |
-0.5863 |
0.0000 |
C2 |
0.0000 |
0.7179 |
0.0000 |
|
0.5608 |
0.4482 |
0.0000 |
C3 |
1.1918 |
1.2792 |
0.0000 |
|
0.2553 |
1.7296 |
0.0000 |
O4 |
-1.1926 |
-1.3101 |
0.0000 |
|
-0.2790 |
-1.7495 |
0.0000 |
H5 |
0.7896 |
-1.3147 |
0.0000 |
|
-1.5200 |
-0.2038 |
0.0000 |
H6 |
-0.9070 |
1.2930 |
0.0000 |
|
1.5763 |
0.0986 |
0.0000 |
H7 |
1.3179 |
2.3446 |
0.0000 |
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1.0089 |
2.4933 |
0.0000 |
H8 |
2.0882 |
0.6855 |
0.0000 |
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-0.7680 |
2.0593 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4772 |
2.4340 |
1.1828 |
1.0952 |
2.1804 |
3.4266 |
2.6597 |
C2 |
1.4772 |
|
1.3173 |
2.3526 |
2.1806 |
1.0740 |
2.0936 |
2.0884 |
C3 |
2.4340 |
1.3173 |
| 3.5198 |
2.6248 |
2.0988 |
1.0729 |
1.0752 |
O4 |
1.1828 |
2.3526 |
3.5198 |
| 1.9822 |
2.6187 |
4.4339 |
3.8400 |
H5 |
1.0952 |
2.1806 |
2.6248 |
1.9822 |
| 3.1110 |
3.6972 |
2.3847 |
H6 |
2.1804 |
1.0740 |
2.0988 |
2.6187 |
3.1110 |
| 2.4609 |
3.0562 |
H7 |
3.4266 |
2.0936 |
1.0729 |
4.4339 |
3.6972 |
2.4609 |
| 1.8292 |
H8 |
2.6597 |
2.0884 |
1.0752 |
3.8400 |
2.3847 |
3.0562 |
1.8292 |
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Maximum atom distance is 4.4339Å
between atoms O4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
121.039 |
|
C2 |
C1 |
O4 |
123.992 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
116.558 |
|
C2 |
C1 |
H5 |
115.112 |
C2 |
C3 |
H7 |
121.972 |
|
C2 |
C3 |
H8 |
121.267 |
C3 |
C2 |
H6 |
122.402 |
|
O4 |
C1 |
H5 |
120.896 |
H7 |
C3 |
H8 |
116.760 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.