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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.9580 0.0000   0.6968 -0.6574 0.0000
C2 0.9454 -0.2294 0.0000   0.4819 0.8451 0.0000
O3 -1.3648 0.5056 0.0000   -0.5688 -1.3397 0.0000
O4 0.5065 -1.3837 0.0000   -0.6589 1.3179 0.0000
H5 -1.2880 -0.4966 0.0000   -1.2451 -0.5961 0.0000
H6 0.2300 1.5744 0.8852   1.3030 -0.9131 0.8852
H7 0.2300 1.5744 -0.8852   1.3030 -0.9131 -0.8852
H8 2.0217 0.0010 0.0000   1.3880 1.4699 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8
C1 1.5178 1.4378 2.3958 1.9428 1.1029 1.1029 2.2367
C2 1.5178 2.4243 1.2349 2.2493 2.1328 2.1328 1.1006
O3 1.4378 2.4243 2.6592 1.0051 2.1140 2.1140 3.4239
O4 2.3958 1.2349 2.6592 2.0018 3.1000 3.1000 2.0525
H5 1.9428 2.2493 1.0051 2.0018 2.7160 2.7160 3.3468
H6 1.1029 2.1328 2.1140 3.1000 2.7160 1.7703 2.5435
H7 1.1029 2.1328 2.1140 3.1000 2.7160 1.7703 2.5435
H8 2.2367 1.1006 3.4239 2.0525 3.3468 2.5435 2.5435
Maximum atom distance is 3.4239Å 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 120.654 C2 C1 O3 110.190
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.447 C1 O3 H5 103.955
C2 C1 H6 107.899 C2 C1 H7 107.899
O3 C1 H6 111.950 O3 C1 H7 111.950
O4 C2 H8 122.899 H6 C1 H7 106.753

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