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Geometry for C3H2O2 (Propiolic acid) 1A' CS

1910171554
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) INChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N

CCD/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4954 0.0000   0.4834 0.1086 0.0000
C2 -0.2388 -0.9398 0.0000   -0.8647 -0.4389 0.0000
C3 -0.4748 -2.1173 0.0000   -1.9618 -0.9273 0.0000
O4 1.3113 0.7751 0.0000   0.4689 1.4493 0.0000
O5 -0.8642 1.3240 0.0000   1.4812 -0.5530 0.0000
H6 -0.6833 -3.1593 0.0000   -2.9327 -1.3591 0.0000
H7 1.3875 1.7368 0.0000   1.3905 1.7344 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4550 2.6555 1.3408 1.1973 3.7180 1.8618
C2 1.4550 1.2009 2.3117 2.3487 2.2635 3.1320
C3 2.6555 1.2009 3.3994 3.4633 1.0626 4.2805
O4 1.3408 2.3117 3.3994 2.2437 4.4111 0.9647
O5 1.1973 2.3487 3.4633 2.2437 4.4869 2.2893
H6 3.7180 2.2635 1.0626 4.4111 4.4869 5.3160
H7 1.8618 3.1320 4.2805 0.9647 2.2893 5.3160
Maximum atom distance is 5.3160Å between atoms H6 and H7.
picture of Propiolic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 178.111 C2 C1 O4 111.485
C2 C1 O5 124.350 O4 C1 O5 124.165
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 106.569 C2 C3 H6 179.985

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