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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

PBEPBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4885 0.0000   0.4735 0.1199 0.0000
C2 -0.2116 -0.9431 0.0000   -0.8623 -0.4366 0.0000
C3 -0.4698 -2.1347 0.0000   -1.9541 -0.9794 0.0000
O4 1.3265 0.7982 0.0000   0.4481 1.4818 0.0000
O5 -0.8977 1.3194 0.0000   1.4994 -0.5463 0.0000
H6 -0.6954 -3.1848 0.0000   -2.9167 -1.4559 0.0000
H7 1.3527 1.7803 0.0000   1.3937 1.7483 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4471 2.6649 1.3622 1.2232 3.7385 1.8705
C2 1.4471 1.2193 2.3233 2.3642 2.2934 3.1406
C3 2.6649 1.2193 3.4392 3.4805 1.0741 4.3184
O4 1.3622 2.3233 3.4392 2.2844 4.4668 0.9824
O5 1.2232 2.3642 3.4805 2.2844 4.5087 2.2971
H6 3.7385 2.2934 1.0741 4.4668 4.5087 5.3709
H7 1.8705 3.1406 4.3184 0.9824 2.2971 5.3709
Maximum atom distance is 5.3709Å 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 176.180 C2 C1 O4 111.549
C2 C1 O5 124.383 O4 C1 O5 124.068
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 104.674 C2 C3 H6 179.898

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