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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

QCISD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1456 -0.7502 0.0000   -0.6758 0.3567 0.0000
C2 0.0000 0.7228 0.0000   0.5633 -0.4530 0.0000
C3 1.2142 1.2912 0.0000   1.7671 0.1370 0.0000
O4 -1.2209 -1.3280 0.0000   -1.8000 -0.1191 0.0000
H5 0.8068 -1.3131 0.0000   -0.5176 1.4516 0.0000
H6 -0.9140 1.3033 0.0000   0.4428 -1.5290 0.0000
H7 1.3485 2.3638 0.0000   2.6872 -0.4305 0.0000
H8 2.1142 0.6873 0.0000   1.8605 1.2168 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4802 2.4528 1.2207 1.1063 2.1925 3.4539 2.6782
C2 1.4802 1.3406 2.3868 2.1899 1.0828 2.1240 2.1145
C3 2.4528 1.3406 3.5763 2.6359 2.1282 1.0810 1.0838
O4 1.2207 2.3868 3.5763 2.0277 2.6492 4.4979 3.8967
H5 1.1063 2.1899 2.6359 2.0277 3.1315 3.7166 2.3897
H6 2.1925 1.0828 2.1282 2.6492 3.1315 2.4988 3.0902
H7 3.4539 2.1240 1.0810 4.4979 3.7166 2.4988 1.8431
H8 2.6782 2.1145 1.0838 3.8967 2.3897 3.0902 1.8431
Maximum atom distance is 4.4979Å 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 120.730 C2 C1 O4 123.901
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.772 C2 C1 H5 114.939
C2 C3 H7 122.225 C2 C3 H8 121.056
C3 C2 H6 122.498 O4 C1 H5 121.160
H7 C3 H8 116.720

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