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

PBE1PBE/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4887 0.0000   0.4769 -0.1065 0.0000
C2 -0.2214 -0.9377 0.0000   -0.9634 -0.0117 0.0000
C3 -0.4646 -2.1123 0.0000   -2.1627 0.0070 0.0000
O4 1.3064 0.7884 0.0000   1.0542 1.1031 0.0000
O5 -0.8784 1.3077 0.0000   1.0848 -1.1423 0.0000
H6 -0.6804 -3.1554 0.0000   -3.2278 0.0238 0.0000
H7 1.3717 1.7542 0.0000   2.0111 0.9563 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4434 2.6421 1.3403 1.2010 3.7071 1.8664
C2 1.4434 1.1995 2.3051 2.3395 2.2648 3.1280
C3 2.6421 1.1995 3.3985 3.4449 1.0653 4.2804
O4 1.3403 2.3051 3.3985 2.2457 4.4160 0.9681
O5 1.2010 2.3395 3.4449 2.2457 4.4675 2.2940
H6 3.7071 2.2648 1.0653 4.4160 4.4675 5.3213
H7 1.8664 3.1280 4.2804 0.9681 2.2940 5.3213
Maximum atom distance is 5.3213Å 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 177.125 C2 C1 O4 111.742
C2 C1 O5 124.176 O4 C1 O5 124.082
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 106.789 C2 C3 H6 179.993

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