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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

PBE1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5747 0.0000   0.5626 0.1174 0.0000
C2 -0.6009 -0.8573 0.0000   -0.7165 -0.7633 0.0000
C3 0.4995 -1.9361 0.0000   -1.9973 0.0934 0.0000
O4 -1.0394 1.5307 0.0000   1.7108 -0.7048 0.0000
O5 1.2016 0.8991 0.0000   0.6347 1.3599 0.0000
H6 -1.2475 -0.9618 0.8861   -0.6867 -1.4176 0.8861
H7 -1.2475 -0.9618 -0.8861   -0.6867 -1.4176 -0.8861
H8 0.0513 -2.9378 0.0000   -2.8863 -0.5498 0.0000
H9 1.1358 -1.8371 -0.8883   -2.0304 0.7366 -0.8883
H10 1.1358 -1.8371 0.8883   -2.0304 0.7366 0.8883
H11 -0.5166 2.4088 0.0000   2.4635 -0.0137 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5529 2.5599 1.4122 1.2446 2.1685 2.1685 3.5128 2.8100 2.8100 1.9055
C2 1.5529 1.5410 2.4279 2.5167 1.1019 1.1019 2.1804 2.1830 2.1830 3.2671
C3 2.5599 1.5410 3.7930 2.9209 2.1877 2.1877 1.0974 1.0972 1.0972 4.4621
O4 1.4122 2.4279 3.7930 2.3283 2.6536 2.6536 4.5997 4.1065 4.1065 1.0219
O5 1.2446 2.5167 2.9209 2.3283 3.2010 3.2010 4.0056 2.8776 2.8776 2.2872
H6 2.1685 1.1019 2.1877 2.6536 3.2010 1.7721 2.5252 3.0975 2.5390 3.5609
H7 2.1685 1.1019 2.1877 2.6536 3.2010 1.7721 2.5252 2.5390 3.0975 3.5609
H8 3.5128 2.1804 1.0974 4.5997 4.0056 2.5252 2.5252 1.7823 1.7823 5.3766
H9 2.8100 2.1830 1.0972 4.1065 2.8776 3.0975 2.5390 1.7823 1.7766 4.6419
H10 2.8100 2.1830 1.0972 4.1065 2.8776 2.5390 3.0975 1.7823 1.7766 4.6419
H11 1.9055 3.2671 4.4621 1.0219 2.2872 3.5609 3.5609 5.3766 4.6419 4.6419
Maximum atom distance is 5.3766Å 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 111.668 C2 C1 O4 109.844
C2 C1 O5 127.877 O4 C1 O5 122.280
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 108.335 C1 C2 H7 108.335
C1 O4 H11 101.839 C2 C3 H8 110.333
C2 C3 H9 110.552 C2 C3 H10 110.552
C3 C2 H6 110.645 C3 C2 H7 110.645
H6 C2 H7 107.056 H8 C3 H9 108.611
H8 C3 H10 108.611 H9 C3 H10 108.114

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