return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H2O2 (Propiolic acid) 1A' CS

1910171554
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) INChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N

M06-2X/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4955 0.0000   0.4834 -0.1089 0.0000
C2 -0.2315 -0.9420 0.0000   -0.9698 -0.0189 0.0000
C3 -0.4716 -2.1149 0.0000   -2.1668 0.0046 0.0000
O4 1.3083 0.7808 0.0000   1.0492 1.1047 0.0000
O5 -0.8687 1.3169 0.0000   1.0938 -1.1368 0.0000
H6 -0.6830 -3.1584 0.0000   -3.2313 0.0277 0.0000
H7 1.3848 1.7450 0.0000   2.0066 0.9675 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4560 2.6527 1.3390 1.1955 3.7172 1.8652
C2 1.4560 1.1972 2.3106 2.3470 2.2619 3.1356
C3 2.6527 1.1972 3.3990 3.4547 1.0647 4.2831
O4 1.3390 2.3106 3.3990 2.2420 4.4139 0.9672
O5 1.1955 2.3470 3.4547 2.2420 4.4791 2.2938
H6 3.7172 2.2619 1.0647 4.4139 4.4791 5.3215
H7 1.8652 3.1356 4.2831 0.9672 2.2938 5.3215
Maximum atom distance is 5.3215Å 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 177.579 C2 C1 O4 111.449
C2 C1 O5 124.248 O4 C1 O5 124.302
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 106.840 C2 C3 H6 179.882

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