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Geometry for HOCH2COOH (Hydroxyacetic acid) 1A CS

1910171554
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5935 -0.8659 0.0000   -0.9604 -0.4237 0.0000
C2 0.0000 0.5229 0.0000   0.5139 -0.0964 0.0000
O3 -0.9361 1.4869 0.0000   1.2888 -1.1941 0.0000
O4 1.1864 0.7386 0.0000   0.9447 1.0299 0.0000
O5 0.4072 -1.8480 0.0000   -1.7412 0.7409 0.0000
H6 -1.2385 -0.9607 0.8803   -1.1726 -1.0401 0.8803
H7 -1.2385 -0.9607 -0.8803   -1.1726 -1.0401 -0.8803
H8 1.2547 -1.3809 0.0000   -1.1259 1.4878 0.0000
H9 -0.4770 2.3401 0.0000   2.2120 -0.9002 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C1 1.5103 2.3776 2.3963 1.4021 1.0955 1.0955 1.9186 3.2081
C2 1.5103 1.3437 1.2058 2.4056 2.1237 2.1237 2.2800 1.8787
O3 2.3776 1.3437 2.2505 3.5952 2.6186 2.6186 3.6088 0.9689
O4 2.3963 1.2058 2.2505 2.7014 3.0891 3.0891 2.1206 2.3090
O5 1.4021 2.4056 3.5952 2.7014 2.0665 2.0665 0.9677 4.2804
H6 1.0955 2.1237 2.6186 3.0891 2.0665 1.7606 2.6772 3.5000
H7 1.0955 2.1237 2.6186 3.0891 2.0665 1.7606 2.6772 3.5000
H8 1.9186 2.2800 3.6088 2.1206 0.9677 2.6772 2.6772 4.1042
H9 3.2081 1.8787 0.9689 2.3090 4.2804 3.5000 3.5000 4.1042
Maximum atom distance is 4.2804Å between atoms O5 and H9.
picture of Hydroxyacetic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 112.703 C1 C2 O4 123.443
C2 C1 O5 111.324 O3 C2 O4 123.855
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O5 H8 106.675 C2 C1 H6 108.121
C2 C1 H7 108.121 C2 O3 H9 107.558
O5 C1 H6 111.074 O5 C1 H7 111.074
H6 C1 H7 106.953

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