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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

PBEPBEultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4880 0.0000   0.4761 -0.1071 0.0000
C2 -0.2056 -0.9447 0.0000   -0.9668 0.0067 0.0000
C3 -0.4717 -2.1382 0.0000   -2.1896 0.0090 0.0000
O4 1.3271 0.8078 0.0000   1.0794 1.1175 0.0000
O5 -0.9018 1.3137 0.0000   1.0838 -1.1681 0.0000
H6 -0.6993 -3.1917 0.0000   -3.2673 0.0182 0.0000
H7 1.3609 1.7891 0.0000   2.0441 0.9351 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4474 2.6682 1.3651 1.2227 3.7455 1.8828
C2 1.4474 1.2227 2.3283 2.3633 2.3005 3.1508
C3 2.6682 1.2227 3.4518 3.4785 1.0778 4.3338
O4 1.3651 2.3283 3.4518 2.2856 4.4836 0.9818
O5 1.2227 2.3633 3.4785 2.2856 4.5099 2.3121
H6 3.7455 2.3005 1.0778 4.4836 4.5099 5.3900
H7 1.8828 3.1508 4.3338 0.9818 2.3121 5.3900
Maximum atom distance is 5.3900Å 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 175.597 C2 C1 O4 111.718
C2 C1 O5 124.311 O4 C1 O5 123.971
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 105.521 C2 C3 H6 179.618

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