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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

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7598 -0.7449 0.0000   -0.6757 -0.8220 0.0000
C2 0.0000 0.5903 0.0000   0.5881 0.0516 0.0000
O3 -0.1498 -1.8037 0.0000   -1.7837 -0.3068 0.0000
O4 -0.5599 1.6692 0.0000   1.7117 -0.4119 0.0000
O5 1.3345 0.4065 0.0000   0.2883 1.3650 0.0000
H6 -1.8793 -0.6649 0.0000   -0.4982 -1.9302 0.0000
H7 1.4392 -0.5835 0.0000   -0.7070 1.3828 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7
C1 1.5363 1.2219 2.4223 2.3900 1.1224 2.2050
C2 1.5363 2.3987 1.2155 1.3472 2.2600 1.8572
O3 1.2219 2.3987 3.4970 2.6623 2.0708 2.0034
O4 2.4223 1.2155 3.4970 2.2767 2.6812 3.0118
O5 2.3900 1.3472 2.6623 2.2767 3.3877 0.9955
H6 1.1224 2.2600 2.0708 2.6812 3.3877 3.3196
H7 2.2050 1.8572 2.0034 3.0118 0.9955 3.3196
Maximum atom distance is 3.4970Å 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 122.930 C1 C2 O5 111.798
C2 C1 O3 120.408 O4 C2 O5 125.273
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 115.554 C2 O5 H7 103.880
O3 C1 H6 124.038

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