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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

HSEh1PBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5696 0.0000   0.5579 -0.1147 0.0000
C2 -0.6051 -0.8085 0.0000   -0.9138 -0.4299 0.0000
C3 0.4412 -1.9080 0.0000   -1.7801 0.8164 0.0000
O4 -0.9486 1.5281 0.0000   1.3058 -1.2369 0.0000
O5 1.1804 0.8249 0.0000   1.0457 0.9901 0.0000
H6 -1.2672 -0.8762 0.8716   -1.1135 -1.0648 0.8716
H7 -1.2672 -0.8762 -0.8716   -1.1135 -1.0648 -0.8716
H8 -0.0343 -2.8921 0.0000   -2.8398 0.5488 0.0000
H9 1.0847 -1.8347 -0.8799   -1.5787 1.4320 -0.8799
H10 1.0847 -1.8347 0.8799   -1.5787 1.4320 0.8799
H11 -0.4721 2.3714 0.0000   2.2278 -0.9400 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5051 2.5166 1.3486 1.2077 2.1109 2.1109 3.4619 2.7806 2.7806 1.8627
C2 1.5051 1.5179 2.3617 2.4199 1.0967 1.0967 2.1604 2.1640 2.1640 3.1827
C3 2.5166 1.5179 3.7066 2.8311 2.1779 2.1779 1.0930 1.0926 1.0926 4.3759
O4 1.3486 2.3617 3.7066 2.2421 2.5773 2.5773 4.5138 4.0271 4.0271 0.9686
O5 1.2077 2.4199 2.8311 2.2421 3.1055 3.1055 3.9105 2.8030 2.8030 2.2633
H6 2.1109 1.0967 2.1779 2.5773 3.1055 1.7432 2.5186 3.0852 2.5398 3.4553
H7 2.1109 1.0967 2.1779 2.5773 3.1055 1.7432 2.5186 2.5398 3.0852 3.4553
H8 3.4619 2.1604 1.0930 4.5138 3.9105 2.5186 2.5186 1.7733 1.7733 5.2817
H9 2.7806 2.1640 1.0926 4.0271 2.8030 3.0852 2.5398 1.7733 1.7599 4.5706
H10 2.7806 2.1640 1.0926 4.0271 2.8030 2.5398 3.0852 1.7733 1.7599 4.5706
H11 1.8627 3.1827 4.3759 0.9686 2.2633 3.4553 3.4553 5.2817 4.5706 4.5706
Maximum atom distance is 5.2817Å 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 112.715 C2 C1 O4 111.594
C2 C1 O5 125.911 O4 C1 O5 122.494
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.416 C1 C2 H7 107.416
C1 O4 H11 105.836 C2 C3 H8 110.627
C2 C3 H9 110.940 C2 C3 H10 110.940
C3 C2 H6 111.803 C3 C2 H7 111.803
H6 C2 H7 105.270 H8 C3 H9 108.463
H8 C3 H10 108.463 H9 C3 H10 107.292

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