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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

B3LYP/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7453 -0.7594 0.0000   -0.8266 -0.6699 0.0000
C2 0.0000 0.5814 0.0000   0.5788 -0.0551 0.0000
O3 -0.1486 -1.8036 0.0000   -1.8096 0.0231 0.0000
O4 -0.5836 1.6282 0.0000   1.5655 -0.7354 0.0000
O5 1.3288 0.4554 0.0000   0.5794 1.2796 0.0000
H6 -1.8428 -0.6786 0.0000   -0.8503 -1.7701 0.0000
H7 1.5418 -0.4945 0.0000   -0.3461 1.5818 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7
C1 1.5340 1.2027 2.3931 2.4037 1.1005 2.3024
C2 1.5340 2.3897 1.1985 1.3348 2.2324 1.8802
O3 1.2027 2.3897 3.4593 2.6993 2.0337 2.1381
O4 2.3931 1.1985 3.4593 2.2434 2.6281 3.0040
O5 2.4037 1.3348 2.6993 2.2434 3.3683 0.9736
H6 1.1005 2.2324 2.0337 2.6281 3.3683 3.3897
H7 2.3024 1.8802 2.1381 3.0040 0.9736 3.3897
Maximum atom distance is 3.4593Å 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 121.791 C1 C2 O5 113.650
C2 C1 O3 121.190 O4 C2 O5 124.559
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 114.859 C2 O5 H7 108.055
O3 C1 H6 123.951

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