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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

B2PLYP=FULLultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 -0.9307 0.0000   -0.6737 -0.6421 0.0000
C2 -0.9238 0.2516 0.0000   0.8195 -0.4951 0.0000
O3 1.3441 -0.5491 0.0000   -1.3248 0.5941 0.0000
O4 -0.5083 1.3871 0.0000   1.3548 0.5891 0.0000
H5 1.3434 0.4185 0.0000   -0.6239 1.2612 0.0000
H6 -0.2418 -1.5404 0.8779   -0.9482 -1.2378 0.8779
H7 -0.2418 -1.5404 -0.8779   -0.9482 -1.2378 -0.8779
H8 -2.0031 0.0325 0.0000   1.4055 -1.4276 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8
C1 1.5005 1.3972 2.3729 1.9040 1.0959 1.0959 2.2226
C2 1.5005 2.4051 1.2091 2.2733 2.1089 2.1089 1.1013
O3 1.3972 2.4051 2.6796 0.9676 2.0661 2.0661 3.3973
O4 2.3729 1.2091 2.6796 2.0898 3.0679 3.0679 2.0172
H5 1.9040 2.2733 0.9676 2.0898 2.6685 2.6685 3.3687
H6 1.0959 2.1089 2.0661 3.0679 2.6685 1.7558 2.5193
H7 1.0959 2.1089 2.0661 3.0679 2.6685 1.7558 2.5193
H8 2.2226 1.1013 3.3973 2.0172 3.3687 2.5193 2.5193
Maximum atom distance is 3.3973Å 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 121.900 C2 C1 O3 112.153
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.525 C1 O3 H5 105.808
C2 C1 H6 107.610 C2 C1 H7 107.610
O3 C1 H6 111.361 O3 C1 H7 111.361
O4 C2 H8 121.575 H6 C1 H7 106.469

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