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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5725 0.0000   0.5622 -0.1079 0.0000
C2 -0.6056 -0.8183 0.0000   -0.9178 -0.4405 0.0000
C3 0.4519 -1.9211 0.0000   -1.8014 0.8060 0.0000
O4 -0.9709 1.5366 0.0000   1.3259 -1.2432 0.0000
O5 1.1919 0.8391 0.0000   1.0488 1.0123 0.0000
H6 -1.2733 -0.8937 0.8785   -1.1177 -1.0820 0.8785
H7 -1.2733 -0.8937 -0.8785   -1.1177 -1.0820 -0.8785
H8 -0.0247 -2.9150 0.0000   -2.8674 0.5254 0.0000
H9 1.1005 -1.8451 -0.8873   -1.6045 1.4287 -0.8873
H10 1.1005 -1.8451 0.8873   -1.6045 1.4287 0.8873
H11 -0.4755 2.3885 0.0000   2.2560 -0.9174 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5169 2.5342 1.3682 1.2214 2.1314 2.1314 3.4876 2.8005 2.8005 1.8773
C2 1.5169 1.5279 2.3830 2.4450 1.1061 1.1061 2.1757 2.1800 2.1800 3.2094
C3 2.5342 1.5279 3.7389 2.8577 2.1918 2.1918 1.1023 1.1018 1.1018 4.4082
O4 1.3682 2.3830 3.7389 2.2725 2.6018 2.6018 4.5510 4.0637 4.0637 0.9855
O5 1.2214 2.4450 2.8577 2.2725 3.1388 3.1388 3.9464 2.8286 2.8286 2.2761
H6 2.1314 1.1061 2.1918 2.6018 3.1388 1.7571 2.5332 3.1078 2.5574 3.4901
H7 2.1314 1.1061 2.1918 2.6018 3.1388 1.7571 2.5332 2.5574 3.1078 3.4901
H8 3.4876 2.1757 1.1023 4.5510 3.9464 2.5332 2.5332 1.7883 1.7883 5.3226
H9 2.8005 2.1800 1.1018 4.0637 2.8286 3.1078 2.5574 1.7883 1.7747 4.6037
H10 2.8005 2.1800 1.1018 4.0637 2.8286 2.5574 3.1078 1.7883 1.7747 4.6037
H11 1.8773 3.2094 4.4082 0.9855 2.2761 3.4901 3.4901 5.3226 4.6037 4.6037
Maximum atom distance is 5.3226Å 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 112.670 C2 C1 O4 111.268
C2 C1 O5 126.143 O4 C1 O5 122.588
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.669 C1 C2 H7 107.669
C1 O4 H11 104.623 C2 C3 H8 110.586
C2 C3 H9 110.956 C2 C3 H10 110.956
C3 C2 H6 111.632 C3 C2 H7 111.632
H6 C2 H7 105.177 H8 C3 H9 108.467
H8 C3 H10 108.467 H9 C3 H10 107.295

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