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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

PBE1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4920 0.0000   0.4769 -0.1210 0.0000
C2 -0.2777 -0.9623 0.0000   -1.0011 -0.0325 0.0000
C3 -0.5601 -2.1332 0.0000   -2.2055 -0.0183 0.0000
O4 1.3936 0.7185 0.0000   1.0391 1.1741 0.0000
O5 -0.8435 1.4147 0.0000   1.1638 -1.1655 0.0000
H6 -0.8087 -3.1848 0.0000   -3.2859 -0.0007 0.0000
H7 1.4347 1.7405 0.0000   2.0399 0.9627 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7
C1 1.4805 2.6843 1.4119 1.2502 3.7646 1.9020
C2 1.4805 1.2045 2.3703 2.4434 2.2850 3.1996
C3 2.6843 1.2045 3.4568 3.5592 1.0805 4.3572
O4 1.4119 2.3703 3.4568 2.3429 4.4817 1.0228
O5 1.2502 2.4434 3.5592 2.3429 4.5996 2.3014
H6 3.7646 2.2850 1.0805 4.4817 4.5996 5.4122
H7 1.9020 3.1996 4.3572 1.0228 2.3014 5.4122
Maximum atom distance is 5.4122Å 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 177.248 C2 C1 O4 110.043
C2 C1 O5 126.759 O4 C1 O5 123.198
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 H7 101.541 C2 C3 H6 179.739

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