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Geometry for CH3CH2COOH (Propanoic Acid) 1A' CS

1910171554
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) INChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5755 0.0000   0.5654 0.1069 0.0000
C2 -0.5924 -0.8089 0.0000   -0.6847 -0.7324 0.0000
C3 0.4575 -1.9108 0.0000   -1.9625 0.0944 0.0000
O4 -0.9440 1.5132 0.0000   1.6622 -0.6464 0.0000
O5 1.1516 0.8418 0.0000   0.6132 1.2880 0.0000
H6 -1.2444 -0.8805 0.8650   -0.6339 -1.3864 0.8650
H7 -1.2444 -0.8805 -0.8650   -0.6339 -1.3864 -0.8650
H8 -0.0206 -2.8839 0.0000   -2.8298 -0.5562 0.0000
H9 1.0942 -1.8460 -0.8735   -2.0172 0.7321 -0.8735
H10 1.0942 -1.8460 0.8735   -2.0172 0.7321 0.8735
H11 -0.5305 2.3619 0.0000   2.4193 -0.0823 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5058 2.5280 1.3306 1.1820 2.1016 2.1016 3.4594 2.7971 2.7971 1.8635
C2 1.5058 1.5220 2.3485 2.4013 1.0856 1.0856 2.1524 2.1640 2.1640 3.1714
C3 2.5280 1.5220 3.6997 2.8388 2.1694 2.1694 1.0842 1.0828 1.0828 4.3854
O4 1.3306 2.3485 3.6997 2.2005 2.5628 2.5628 4.4930 4.0250 4.0250 0.9441
O5 1.1820 2.4013 2.8388 2.2005 3.0750 3.0750 3.9058 2.8268 2.8268 2.2671
H6 2.1016 1.0856 2.1694 2.5628 3.0750 1.7299 2.5019 3.0698 2.5301 3.4308
H7 2.1016 1.0856 2.1694 2.5628 3.0750 1.7299 2.5019 2.5301 3.0698 3.4308
H8 3.4594 2.1524 1.0842 4.4930 3.9058 2.5019 2.5019 1.7558 1.7558 5.2705
H9 2.7971 2.1640 1.0828 4.0250 2.8268 3.0698 2.5301 1.7558 1.7469 4.5944
H10 2.7971 2.1640 1.0828 4.0250 2.8268 2.5301 3.0698 1.7558 1.7469 4.5944
H11 1.8635 3.1714 4.3854 0.9441 2.2671 3.4308 3.4308 5.2705 4.5944 4.5944
Maximum atom distance is 5.2705Å between atoms H8 and H11.
picture of Propanoic Acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 113.217 C2 C1 O4 111.641
C2 C1 O5 126.191 O4 C1 O5 122.168
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.273 C1 C2 H7 107.273
C1 O4 H11 108.830 C2 C3 H8 110.218
C2 C3 H9 111.240 C2 C3 H10 111.240
C3 C2 H6 111.506 C3 C2 H7 111.506
H6 C2 H7 105.649 H8 C3 H9 108.239
H8 C3 H10 108.239 H9 C3 H10 107.542

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