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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5666 0.0000   0.5568 -0.1047 0.0000
C2 -0.6016 -0.8340 0.0000   -0.9308 -0.4372 0.0000
C3 0.4685 -1.9476 0.0000   -1.8275 0.8202 0.0000
O4 -0.9982 1.5517 0.0000   1.3406 -1.2677 0.0000
O5 1.2109 0.8665 0.0000   1.0753 1.0300 0.0000
H6 -1.2606 -0.9091 0.8765   -1.1263 -1.0710 0.8765
H7 -1.2606 -0.9091 -0.8765   -1.1263 -1.0710 -0.8765
H8 -0.0156 -2.9321 0.0000   -2.8845 0.5263 0.0000
H9 1.1127 -1.8768 -0.8838   -1.6390 1.4403 -0.8838
H10 1.1127 -1.8768 0.8838   -1.6390 1.4403 0.8838
H11 -0.5914 2.4483 0.0000   2.2969 -1.0335 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5243 2.5574 1.4025 1.2475 2.1295 2.1295 3.4987 2.8266 2.8266 1.9725
C2 1.5243 1.5444 2.4185 2.4854 1.0991 1.0991 2.1784 2.1926 2.1926 3.2823
C3 2.5574 1.5444 3.7942 2.9104 2.1992 2.1992 1.0971 1.0960 1.0960 4.5218
O4 1.4025 2.4185 3.7942 2.3129 2.6254 2.6254 4.5902 4.1221 4.1221 0.9845
O5 1.2475 2.4854 2.9104 2.3129 3.1669 3.1669 3.9917 2.8839 2.8839 2.3980
H6 2.1295 1.0991 2.1992 2.6254 3.1669 1.7529 2.5319 3.1093 2.5631 3.5338
H7 2.1295 1.0991 2.1992 2.6254 3.1669 1.7529 2.5319 2.5631 3.1093 3.5338
H8 3.4987 2.1784 1.0971 4.5902 3.9917 2.5319 2.5319 1.7799 1.7799 5.4111
H9 2.8266 2.1926 1.0960 4.1221 2.8839 3.1093 2.5631 1.7799 1.7677 4.7320
H10 2.8266 2.1926 1.0960 4.1221 2.8839 2.5631 3.1093 1.7799 1.7677 4.7320
H11 1.9725 3.2823 4.5218 0.9845 2.3980 3.5338 3.5338 5.4111 4.7320 4.7320
Maximum atom distance is 5.4111Å 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 112.895 C2 C1 O4 111.377
C2 C1 O5 127.157 O4 C1 O5 121.466
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.422 C1 C2 H7 107.422
C1 O4 H11 110.219 C2 C3 H8 109.956
C2 C3 H9 111.146 C2 C3 H10 111.146
C3 C2 H6 111.481 C3 C2 H7 111.481
H6 C2 H7 105.764 H8 C3 H9 108.500
H8 C3 H10 108.500 H9 C3 H10 107.495

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