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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

B2PLYP=FULLultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1504 -0.7460 0.0000   -0.4854 -0.5861 0.0000
C2 0.0000 0.7224 0.0000   0.5616 0.4544 0.0000
C3 1.2216 1.2861 0.0000   0.2315 1.7586 0.0000
O4 -1.2249 -1.3256 0.0000   -0.2601 -1.7860 0.0000
H5 0.8072 -1.3180 0.0000   -1.5324 -0.2015 0.0000
H6 -0.9168 1.3144 0.0000   1.5985 0.1140 0.0000
H7 1.3600 2.3665 0.0000   0.9843 2.5458 0.0000
H8 2.1210 0.6670 0.0000   -0.8155 2.0685 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4761 2.4519 1.2208 1.1154 2.1983 3.4596 2.6750
C2 1.4761 1.3454 2.3863 2.1943 1.0913 2.1337 2.1218
C3 2.4519 1.3454 3.5785 2.6369 2.1386 1.0893 1.0919
O4 1.2208 2.3863 3.5785 2.0321 2.6579 4.5070 3.8943
H5 1.1154 2.1943 2.6369 2.0321 3.1467 3.7258 2.3804
H6 2.1983 1.0913 2.1386 2.6579 3.1467 2.5082 3.1061
H7 3.4596 2.1337 1.0893 4.5070 3.7258 2.5082 1.8621
H8 2.6750 2.1218 1.0919 3.8943 2.3804 3.1061 1.8621
Maximum atom distance is 4.5070Å between atoms O4 and H7.
picture of Acrolein
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.617 C2 C1 O4 124.191
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 117.003 C2 C1 H5 115.006
C2 C3 H7 122.070 C2 C3 H8 120.691
C3 C2 H6 122.380 O4 C1 H5 120.803
H7 C3 H8 117.239

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.