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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

BLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4790 0.0000   0.4634 -0.1215 0.0000
C2 -0.2136 -0.9498 0.0000   -0.9729 0.0344 0.0000
C3 -0.5612 -2.1148 0.0000   -2.1880 -0.0063 0.0000
O4 1.3755 0.7535 0.0000   1.0778 1.1394 0.0000
O5 -0.8737 1.3590 0.0000   1.0928 -1.1899 0.0000
H6 -0.8321 -3.1486 0.0000   -3.2567 -0.0061 0.0000
H7 1.4665 1.7622 0.0000   2.0766 0.9714 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4447 2.6538 1.4026 1.2400 3.7218 1.9486
C2 1.4447 1.2158 2.3295 2.4013 2.2842 3.1902
C3 2.6538 1.2158 3.4609 3.4878 1.0687 4.3752
O4 1.4026 2.3295 3.4609 2.3293 4.4833 1.0129
O5 1.2400 2.4013 3.4878 2.3293 4.5078 2.3747
H6 3.7218 2.2842 1.0687 4.4833 4.5078 5.4222
H7 1.9486 3.1902 4.3752 1.0129 2.3747 5.4222
Maximum atom distance is 5.4222Å 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 171.889 C2 C1 O4 109.786
C2 C1 O5 126.701 O4 C1 O5 123.513
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 106.434 C2 C3 H6 178.070

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