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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4801 0.0000   0.4689 0.1032 0.0000
C2 -0.2604 -0.9482 0.0000   -0.8700 -0.4582 0.0000
C3 -0.5287 -2.1390 0.0000   -1.9753 -0.9762 0.0000
O4 1.3668 0.7570 0.0000   0.4454 1.4976 0.0000
O5 -0.8679 1.3792 0.0000   1.5336 -0.5510 0.0000
H6 -0.7674 -3.1786 0.0000   -2.9393 -1.4329 0.0000
H7 1.5102 1.7317 0.0000   1.3665 1.8472 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4518 2.6720 1.3946 1.2496 3.7384 1.9614
C2 1.4518 1.2207 2.3569 2.4053 2.2874 3.2119
C3 2.6720 1.2207 3.4612 3.5346 1.0666 4.3748
O4 1.3946 2.3569 3.4612 2.3197 4.4770 0.9852
O5 1.2496 2.4053 3.5346 2.3197 4.5589 2.4040
H6 3.7384 2.2874 1.0666 4.4770 4.5589 5.4128
H7 1.9614 3.2119 4.3748 0.9852 2.4040 5.4128
Maximum atom distance is 5.4128Å 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 177.637 C2 C1 O4 111.781
C2 C1 O5 125.680 O4 C1 O5 122.538
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 109.816 C2 C3 H6 179.762

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