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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1513 -0.7420 0.0000   -0.6720 0.3491 0.0000
C2 0.0000 0.7223 0.0000   0.5616 -0.4544 0.0000
C3 1.2175 1.2843 0.0000   1.7643 0.1387 0.0000
O4 -1.2217 -1.3276 0.0000   -1.8005 -0.1147 0.0000
H5 0.8170 -1.3073 0.0000   -0.5024 1.4574 0.0000
H6 -0.9184 1.3135 0.0000   0.4434 -1.5402 0.0000
H7 1.3616 2.3646 0.0000   2.6946 -0.4289 0.0000
H8 2.1161 0.6618 0.0000   1.8455 1.2288 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4721 2.4453 1.2201 1.1213 2.1940 3.4553 2.6668
C2 1.4721 1.3410 2.3864 2.1879 1.0922 2.1332 2.1170
C3 2.4453 1.3410 3.5737 2.6224 2.1362 1.0898 1.0931
O4 1.2201 2.3864 3.5737 2.0387 2.6585 4.5061 3.8857
H5 1.1213 2.1879 2.6224 2.0387 3.1433 3.7120 2.3591
H6 2.1940 1.0922 2.1362 2.6585 3.1433 2.5106 3.1037
H7 3.4553 2.1332 1.0898 4.5061 3.7120 2.5106 1.8625
H8 2.6668 2.1170 1.0931 3.8857 2.3591 3.1037 1.8625
Maximum atom distance is 4.5061Å 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 120.676 C2 C1 O4 124.586
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.869 C2 C1 H5 114.378
C2 C3 H7 122.370 C2 C3 H8 120.512
C3 C2 H6 122.455 O4 C1 H5 121.036
H7 C3 H8 117.118

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