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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 1.3178 0.3754 0.0000   0.1371 1.3633 0.0000
H2 1.7218 1.2294 0.0000   0.9064 1.9117 0.0000
O3 -0.4641 1.6428 0.0000   1.6989 -0.1670 0.0000
C4 0.0000 0.5556 0.0000   0.5469 0.0980 0.0000
C5 -0.8047 -0.6802 0.0000   -0.5276 -0.9120 0.0000
H6 -1.8634 -0.5184 0.0000   -0.1815 -1.9256 0.0000
C7 -0.2859 -1.8858 0.0000   -1.8057 -0.6141 0.0000
H8 0.7735 -2.0420 0.0000   -2.1464 0.4011 0.0000
H9 -0.9175 -2.7521 0.0000   -2.5470 -1.3887 0.0000
Atom - Atom Distances (Å)
  O1 H2 O3 C4 C5 H6 C7 H8 H9
O1 0.9448 2.1866 1.3300 2.3705 3.3043 2.7722 2.4779 3.8442
H2 0.9448 2.2247 1.8490 3.1670 3.9885 3.7062 3.4061 4.7769
O3 2.1866 2.2247 1.1821 2.3478 2.5746 3.5330 3.8870 4.4181
C4 1.3300 1.8490 1.1821 1.4747 2.1507 2.4580 2.7103 3.4325
C5 2.3705 3.1670 2.3478 1.4747 1.0710 1.3124 2.0844 2.0749
H6 3.3043 3.9885 2.5746 2.1507 1.0710 2.0876 3.0454 2.4257
C7 2.7722 3.7062 3.5330 2.4580 1.3124 2.0876 1.0709 1.0721
H8 2.4779 3.4061 3.8870 2.7103 2.0844 3.0454 1.0709 1.8341
H9 3.8442 4.7769 4.4181 3.4325 2.0749 2.4257 1.0721 1.8341
Maximum atom distance is 4.7769Å 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 120.903 O1 C4 C5 115.284
O3 C4 C5 123.813 C4 C5 C7 123.649
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 O1 C4 107.538 C4 C5 H6 114.375
C5 C7 H8 121.668 C5 C7 H9 120.622
H6 C5 C7 121.975 H8 C7 H9 117.709

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