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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

MP3/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4942 0.0000   0.4822 -0.1083 0.0000
C2 -0.2348 -0.9422 0.0000   -0.9708 -0.0227 0.0000
C3 -0.4747 -2.1238 0.0000   -2.1762 0.0021 0.0000
O4 1.3164 0.7794 0.0000   1.0488 1.1137 0.0000
O5 -0.8720 1.3268 0.0000   1.1036 -1.1415 0.0000
H6 -0.6818 -3.1708 0.0000   -3.2431 0.0293 0.0000
H7 1.3842 1.7519 0.0000   2.0126 0.9668 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4555 2.6607 1.3469 1.2057 3.7278 1.8703
C2 1.4555 1.2056 2.3174 2.3568 2.2729 3.1432
C3 2.6607 1.2056 3.4112 3.4734 1.0673 4.2984
O4 1.3469 2.3174 3.4112 2.2558 4.4268 0.9749
O5 1.2057 2.3568 3.4734 2.2558 4.5016 2.2959
H6 3.7278 2.2729 1.0673 4.4268 4.5016 5.3387
H7 1.8703 3.1432 4.2984 0.9749 2.2959 5.3387
Maximum atom distance is 5.3387Å 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 177.810 C2 C1 O4 111.510
C2 C1 O5 124.392 O4 C1 O5 124.098
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 106.216 C2 C3 H6 179.717

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