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Geometry for C3H4O2 (2-Propenoic acid) 1A' CS

1910171554
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) INChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N

HF/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3123 0.3785 0.0000   0.1176 1.3607 0.0000
H2 1.7327 1.2239 0.0000   0.8657 1.9367 0.0000
O3 -0.4864 1.6433 0.0000   1.7063 -0.1595 0.0000
C4 0.0000 0.5653 0.0000   0.5546 0.1093 0.0000
C5 -0.7951 -0.6851 0.0000   -0.5184 -0.9125 0.0000
H6 -1.8551 -0.5241 0.0000   -0.1555 -1.9214 0.0000
C7 -0.2689 -1.8912 0.0000   -1.8035 -0.6295 0.0000
H8 0.7924 -2.0442 0.0000   -2.1588 0.3822 0.0000
H9 -0.8935 -2.7641 0.0000   -2.5392 -1.4112 0.0000
Atom - Atom Distances (Å)
  O1 H2 O3 C4 C5 H6 C7 H8 H9
O1 0.9441 2.1989 1.3255 2.3605 3.2935 2.7661 2.4778 3.8395
H2 0.9441 2.2584 1.8536 3.1676 3.9910 3.7027 3.4006 4.7751
O3 2.1989 2.2584 1.1826 2.3487 2.5634 3.5412 3.9029 4.4262
C4 1.3255 1.8536 1.1826 1.4817 2.1513 2.4712 2.7272 3.4473
C5 2.3605 3.1676 2.3487 1.4817 1.0722 1.3159 2.0898 2.0814
H6 3.2935 3.9910 2.5634 2.1513 1.0722 2.0941 3.0529 2.4377
C7 2.7661 3.7027 3.5412 2.4712 1.3159 2.0941 1.0723 1.0734
H8 2.4778 3.4006 3.9029 2.7272 2.0898 3.0529 1.0723 1.8333
H9 3.8395 4.7751 4.4262 3.4473 2.0814 2.4377 1.0734 1.8333
Maximum atom distance is 4.7751Å between atoms H2 and H9.
picture of 2-Propenoic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C4 O3 122.388 O1 C4 C5 114.349
O3 C4 C5 123.263 C4 C5 C7 123.979
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 O1 C4 108.341 C4 C5 H6 113.817
C5 C7 H8 121.773 C5 C7 H9 120.842
H6 C5 C7 122.204 H8 C7 H9 117.385

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