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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

G2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4909 0.0000   0.4785 0.1099 0.0000
C2 -0.2202 -0.9393 0.0000   -0.8662 -0.4249 0.0000
C3 -0.4776 -2.1303 0.0000   -1.9693 -0.9426 0.0000
O4 1.3217 0.7824 0.0000   0.4665 1.4633 0.0000
O5 -0.8841 1.3285 0.0000   1.4928 -0.5642 0.0000
H6 -0.6891 -3.1765 0.0000   -2.9415 -1.3829 0.0000
H7 1.3752 1.7616 0.0000   1.4089 1.7348 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4471 2.6644 1.3534 1.2179 3.7316 1.8724
C2 1.4471 1.2185 2.3112 2.3631 2.2858 3.1369
C3 2.6644 1.2185 3.4237 3.4827 1.0673 4.3105
O4 1.3534 2.3112 3.4237 2.2724 4.4402 0.9807
O5 1.2179 2.3631 3.4827 2.2724 4.5092 2.3005
H6 3.7316 2.2858 1.0673 4.4402 4.5092 5.3522
H7 1.8724 3.1369 4.3105 0.9807 2.3005 5.3522
Maximum atom distance is 5.3522Å 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 179.397 C2 C1 O4 112.606
C2 C1 O5 124.501 O4 C1 O5 122.893
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 107.464 C2 C3 H6 179.954

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