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Geometry for CHOCOOH (oxo acetic acid) 1A' CS

1910171554
InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) INChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-N

BLYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7628 -0.7523 0.0000   -0.6752 -0.8318 0.0000
C2 0.0000 0.5913 0.0000   0.5885 0.0571 0.0000
O3 -0.1594 -1.8173 0.0000   -1.7935 -0.3341 0.0000
O4 -0.5642 1.6704 0.0000   1.7171 -0.4004 0.0000
O5 1.3461 0.4212 0.0000   0.2894 1.3805 0.0000
H6 -1.8816 -0.6639 0.0000   -0.4792 -1.9369 0.0000
H7 1.4789 -0.5645 0.0000   -0.7045 1.4175 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7
C1 1.5450 1.2240 2.4309 2.4134 1.1223 2.2495
C2 1.5450 2.4139 1.2178 1.3568 2.2618 1.8769
O3 1.2240 2.4139 3.5112 2.6978 2.0727 2.0625
O4 2.4309 1.2178 3.5112 2.2825 2.6804 3.0281
O5 2.4134 1.3568 2.6978 2.2825 3.4052 0.9946
H6 1.1223 2.2618 2.0727 2.6804 3.4052 3.3619
H7 2.2495 1.8769 2.0625 3.0281 0.9946 3.3619
Maximum atom distance is 3.5112Å between atoms O3 and O4.
picture of oxo acetic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 122.814 C1 C2 O5 112.386
C2 C1 O3 120.884 O4 C2 O5 124.801
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 115.064 C2 O5 H7 104.870
O3 C1 H6 124.052

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