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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/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4745 0.0000   0.4602 -0.1155 0.0000
C2 -0.2456 -0.9431 0.0000   -0.9746 -0.0087 0.0000
C3 -0.5303 -2.1325 0.0000   -2.1974 0.0045 0.0000
O4 1.3713 0.7616 0.0000   1.0724 1.1447 0.0000
O5 -0.8763 1.3670 0.0000   1.1127 -1.1826 0.0000
H6 -0.7831 -3.1740 0.0000   -3.2692 0.0128 0.0000
H7 1.4794 1.7518 0.0000   2.0592 1.0086 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4388 2.6603 1.4010 1.2508 3.7316 1.9545
C2 1.4388 1.2229 2.3496 2.3947 2.2947 3.1998
C3 2.6603 1.2229 3.4629 3.5165 1.0718 4.3734
O4 1.4010 2.3496 3.4629 2.3277 4.4867 0.9961
O5 1.2508 2.3947 3.5165 2.3277 4.5420 2.3869
H6 3.7316 2.2947 1.0718 4.4867 4.5420 5.4206
H7 1.9545 3.1998 4.3734 0.9961 2.3869 5.4206
Maximum atom distance is 5.4206Å 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 176.367 C2 C1 O4 111.654
C2 C1 O5 125.696 O4 C1 O5 122.650
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 108.057 C2 C3 H6 179.820

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