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Geometry for CHOCH2OH (hydroxy acetaldehyde) 1A' CS H in

1910171554
InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2 INChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N

B3LYP/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.9487 0.0000   0.6772 -0.6644 0.0000
C2 0.9402 -0.2623 0.0000   0.4712 0.8548 0.0000
O3 -1.3630 0.5647 0.0000   -0.5513 -1.3684 0.0000
O4 0.5129 -1.4126 0.0000   -0.6493 1.3553 0.0000
H5 -1.3632 -0.4155 0.0000   -1.2512 -0.6821 0.0000
H6 0.2428 1.5640 0.8928   1.2865 -0.9219 0.8928
H7 0.2428 1.5640 -0.8928   1.2865 -0.9219 -0.8928
H8 2.0373 -0.0480 0.0000   1.3924 1.4879 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8
C1 1.5331 1.4160 2.4164 1.9285 1.1112 1.1112 2.2680
C2 1.5331 2.4472 1.2272 2.3085 2.1491 2.1491 1.1178
O3 1.4160 2.4472 2.7255 0.9802 2.0914 2.0914 3.4550
O4 2.4164 1.2272 2.7255 2.1245 3.1194 3.1194 2.0460
H5 1.9285 2.3085 0.9802 2.1245 2.7008 2.7008 3.4202
H6 1.1112 2.1491 2.0914 3.1194 2.7008 1.7856 2.5721
H7 1.1112 2.1491 2.0914 3.1194 2.7008 1.7856 2.5721
H8 2.2680 1.1178 3.4550 2.0460 3.4202 2.5721 2.5721
Maximum atom distance is 3.4550Å between atoms O3 and H8.
picture of hydroxy acetaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 121.794 C2 C1 O3 112.093
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.774 C1 O3 H5 105.744
C2 C1 H6 107.662 C2 C1 H7 107.662
O3 C1 H6 111.129 O3 C1 H7 111.129
O4 C2 H8 121.432 H6 C1 H7 106.932

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