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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

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3586 0.2426 0.0000   0.0042 1.3801 0.0000
H2 1.8713 1.0955 0.0000   0.7557 2.0324 0.0000
O3 -0.4009 1.7454 0.0000   1.7884 -0.0933 0.0000
C4 0.0000 0.5725 0.0000   0.5639 0.0989 0.0000
C5 -0.8589 -0.6421 0.0000   -0.4840 -0.9569 0.0000
H6 -1.9251 -0.4423 0.0000   -0.1030 -1.9725 0.0000
C7 -0.3600 -1.8873 0.0000   -1.7968 -0.6806 0.0000
H8 0.7107 -2.0565 0.0000   -2.1483 0.3447 0.0000
H9 -1.0059 -2.7592 0.0000   -2.5439 -1.4675 0.0000
Atom - Atom Distances (Å)
  O1 H2 O3 C4 C5 H6 C7 H8 H9
O1 0.9952 2.3139 1.3981 2.3874 3.3544 2.7368 2.3886 3.8212
H2 0.9952 2.3633 1.9430 3.2362 4.0960 3.7250 3.3589 4.8101
O3 2.3139 2.3633 1.2394 2.4309 2.6663 3.6329 3.9610 4.5450
C4 1.3981 1.9430 1.2394 1.4876 2.1762 2.4861 2.7234 3.4803
C5 2.3874 3.2362 2.4309 1.4876 1.0847 1.3415 2.1129 2.1222
H6 3.3544 4.0960 2.6663 2.1762 1.0847 2.1302 3.0908 2.4926
C7 2.7368 3.7250 3.6329 2.4861 1.3415 2.1302 1.0840 1.0851
H8 2.3886 3.3589 3.9610 2.7234 2.1129 3.0908 1.0840 1.8549
H9 3.8212 4.8101 4.5450 3.4803 2.1222 2.4926 1.0851 1.8549
Maximum atom distance is 4.8101Å 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 122.521 O1 C4 C5 111.615
O3 C4 C5 125.864 C4 C5 C7 122.902
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 O1 C4 107.358 C4 C5 H6 114.653
C5 C7 H8 120.809 C5 C7 H9 121.635
H6 C5 C7 122.445 H8 C7 H9 117.556

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