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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

BLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5647 0.0000   0.5546 -0.1066 0.0000
C2 -0.6077 -0.8366 0.0000   -0.9363 -0.4388 0.0000
C3 0.4987 -1.9174 0.0000   -1.7888 0.8518 0.0000
O4 -1.0248 1.5260 0.0000   1.3050 -1.2945 0.0000
O5 1.2016 0.8607 0.0000   1.0722 1.0174 0.0000
H6 -1.2618 -0.9237 0.8850   -1.1454 -1.0647 0.8850
H7 -1.2618 -0.9237 -0.8850   -1.1454 -1.0647 -0.8850
H8 0.0555 -2.9254 0.0000   -2.8622 0.6069 0.0000
H9 1.1391 -1.8085 -0.8889   -1.5609 1.4601 -0.8889
H10 1.1391 -1.8085 0.8889   -1.5609 1.4601 0.8889
H11 -0.5707 2.4313 0.0000   2.2798 -1.0195 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5274 2.5318 1.4050 1.2375 2.1426 2.1426 3.4905 2.7785 2.7785 1.9519
C2 1.5274 1.5467 2.3991 2.4808 1.1039 1.1039 2.1915 2.1877 2.1877 3.2681
C3 2.5318 1.5467 3.7654 2.8657 2.2068 2.2068 1.1011 1.1010 1.1010 4.4783
O4 1.4050 2.3991 3.7654 2.3236 2.6155 2.6155 4.5806 4.0733 4.0733 1.0128
O5 1.2375 2.4808 2.8657 2.3236 3.1679 3.1679 3.9558 2.8140 2.8140 2.3681
H6 2.1426 1.1039 2.2068 2.6155 3.1679 1.7700 2.5544 3.1135 2.5588 3.5380
H7 2.1426 1.1039 2.2068 2.6155 3.1679 1.7700 2.5544 2.5588 3.1135 3.5380
H8 3.4905 2.1915 1.1011 4.5806 3.9558 2.5544 2.5544 1.7921 1.7921 5.3931
H9 2.7785 2.1877 1.1010 4.0733 2.8140 3.1135 2.5588 1.7921 1.7778 4.6572
H10 2.7785 2.1877 1.1010 4.0733 2.8140 2.5588 3.1135 1.7921 1.7778 4.6572
H11 1.9519 3.2681 4.4783 1.0128 2.3681 3.5380 3.5380 5.3931 4.6572 4.6572
Maximum atom distance is 5.3931Å 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 110.886 C2 C1 O4 109.723
C2 C1 O5 127.283 O4 C1 O5 122.994
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.951 C1 C2 H7 107.951
C1 O4 H11 106.532 C2 C3 H8 110.596
C2 C3 H9 110.302 C2 C3 H10 110.302
C3 C2 H6 111.632 C3 C2 H7 111.632
H6 C2 H7 106.582 H8 C3 H9 108.948
H8 C3 H10 108.948 H9 C3 H10 107.677

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