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

MP2/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5068 0.0000   0.4953 -0.1073 0.0000
C2 -0.2176 -0.9516 0.0000   -0.9761 -0.0112 0.0000
C3 -0.4800 -2.1830 0.0000   -2.2351 -0.0070 0.0000
O4 1.3337 0.8017 0.0000   1.0659 1.1338 0.0000
O5 -0.8970 1.3505 0.0000   1.1300 -1.1626 0.0000
H6 -0.6945 -3.2360 0.0000   -3.3097 0.0062 0.0000
H7 1.3860 1.7854 0.0000   2.0383 0.9767 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4745 2.7322 1.3660 1.2315 3.8067 1.8857
C2 1.4745 1.2590 2.3411 2.4003 2.3336 3.1722
C3 2.7322 1.2590 3.4926 3.5580 1.0746 4.3852
O4 1.3660 2.3411 3.4926 2.2973 4.5185 0.9850
O5 1.2315 2.4003 3.5580 2.2973 4.5910 2.3241
H6 3.8067 2.3336 1.0746 4.5185 4.5910 5.4353
H7 1.8857 3.1722 4.3852 0.9850 2.3241 5.4353
Maximum atom distance is 5.4353Å 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 176.454 C2 C1 O4 110.955
C2 C1 O5 124.762 O4 C1 O5 124.283
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 105.515 C2 C3 H6 179.487

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