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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

CBS-Q


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1510 -0.7547 0.0000   -0.6851 0.3508 0.0000
C2 0.0000 0.7185 0.0000   0.5628 -0.4466 0.0000
C3 1.1956 1.2845 0.0000   1.7494 0.1381 0.0000
O4 -1.1962 -1.3140 0.0000   -1.7729 -0.1203 0.0000
H5 0.7915 -1.3192 0.0000   -0.5414 1.4400 0.0000
H6 -0.9121 1.2933 0.0000   0.4462 -1.5184 0.0000
H7 1.3235 2.3545 0.0000   2.6670 -0.4267 0.0000
H8 2.0995 0.6939 0.0000   1.8486 1.2133 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4809 2.4438 1.1855 1.0987 2.1849 3.4411 2.6765
C2 1.4809 1.3229 2.3584 2.1860 1.0782 2.1043 2.0996
C3 2.4438 1.3229 3.5318 2.6349 2.1078 1.0775 1.0797
O4 1.1855 2.3584 3.5318 1.9878 2.6228 4.4505 3.8592
H5 1.0987 2.1860 2.6349 1.9878 3.1189 3.7120 2.4007
H6 2.1849 1.0782 2.1078 2.6228 3.1189 2.4747 3.0707
H7 3.4411 2.1043 1.0775 4.4505 3.7120 2.4747 1.8329
H8 2.6765 2.0996 1.0797 3.8592 2.4007 3.0707 1.8329
Maximum atom distance is 4.4505Å 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 121.189 C2 C1 O4 124.008
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.367 C2 C1 H5 115.064
C2 C3 H7 122.152 C2 C3 H8 121.502
C3 C2 H6 122.443 O4 C1 H5 120.928
H7 C3 H8 116.346

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