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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4873 0.0000   0.4754 0.1068 0.0000
C2 -0.2233 -0.9419 0.0000   -0.8701 -0.4243 0.0000
C3 -0.4718 -2.1247 0.0000   -1.9697 -0.9260 0.0000
O4 1.3178 0.7915 0.0000   0.4834 1.4592 0.0000
O5 -0.8832 1.3189 0.0000   1.4804 -0.5726 0.0000
H6 -0.6914 -3.1692 0.0000   -2.9406 -1.3693 0.0000
H7 1.3853 1.7623 0.0000   1.4158 1.7379 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4465 2.6543 1.3524 1.2131 3.7213 1.8828
C2 1.4465 1.2086 2.3194 2.3552 2.2759 3.1465
C3 2.6543 1.2086 3.4215 3.4681 1.0673 4.3079
O4 1.3524 2.3194 3.4215 2.2633 4.4412 0.9732
O5 1.2131 2.3552 3.4681 2.2633 4.4922 2.3114
H6 3.7213 2.2759 1.0673 4.4412 4.4922 5.3510
H7 1.8828 3.1465 4.3079 0.9732 2.3114 5.3510
Maximum atom distance is 5.3510Å 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 177.018 C2 C1 O4 111.882
C2 C1 O5 124.398 O4 C1 O5 123.720
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 106.978 C2 C3 H6 179.986

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