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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

HSEh1PBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1476 -0.7370 0.0000   -0.4799 -0.5785 0.0000
C2 0.0000 0.7266 0.0000   0.5647 0.4573 0.0000
C3 1.2123 1.2820 0.0000   0.2334 1.7489 0.0000
O4 -1.2214 -1.3372 0.0000   -0.2706 -1.7908 0.0000
H5 0.8280 -1.2656 0.0000   -1.5046 -0.1530 0.0000
H6 -0.9123 1.3140 0.0000   1.5953 0.1179 0.0000
H7 1.3595 2.3561 0.0000   0.9756 2.5392 0.0000
H8 2.1083 0.6640 0.0000   -0.8108 2.0563 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C1 1.4711 2.4343 1.2301 1.1096 2.1889 3.4408 2.6556
C2 1.4711 1.3334 2.3982 2.1574 1.0850 2.1221 2.1092
C3 2.4343 1.3334 3.5753 2.5763 2.1248 1.0842 1.0885
O4 1.2301 2.3982 3.5753 2.0506 2.6692 4.5058 3.8848
H5 1.1096 2.1574 2.5763 2.0506 3.1117 3.6605 2.3157
H6 2.1889 1.0850 2.1248 2.6692 3.1117 2.4994 3.0898
H7 3.4408 2.1221 1.0842 4.5058 3.6605 2.4994 1.8504
H8 2.6556 2.1092 1.0885 3.8848 2.3157 3.0898 1.8504
Maximum atom distance is 4.5058Å 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 120.372 C2 C1 O4 124.964
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 117.014 C2 C1 H5 112.687
C2 C3 H7 122.414 C2 C3 H8 120.794
C3 C2 H6 122.614 O4 C1 H5 122.350
H7 C3 H8 116.792

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