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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5697 0.0000   0.5602 0.1040 0.0000
C2 -0.6034 -0.8079 0.0000   -0.6841 -0.7408 0.0000
C3 0.4399 -1.9079 0.0000   -1.9562 0.0842 0.0000
O4 -0.9481 1.5280 0.0000   1.6754 -0.6532 0.0000
O5 1.1793 0.8244 0.0000   0.5952 1.3100 0.0000
H6 -1.2715 -0.8725 0.8755   -0.6257 -1.4094 0.8755
H7 -1.2715 -0.8725 -0.8755   -0.6257 -1.4094 -0.8755
H8 -0.0381 -2.8980 0.0000   -2.8423 -0.5667 0.0000
H9 1.0887 -1.8353 -0.8846   -2.0032 0.7353 -0.8846
H10 1.0887 -1.8353 0.8846   -2.0032 0.7353 0.8846
H11 -0.4645 2.3709 0.0000   2.4159 -0.0237 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5040 2.5164 1.3480 1.2064 2.1126 2.1126 3.4679 2.7842 2.7842 1.8601
C2 1.5040 1.5162 2.3612 2.4171 1.1031 1.1031 2.1652 2.1683 2.1683 3.1818
C3 2.5164 1.5162 3.7057 2.8305 2.1834 2.1834 1.0995 1.0994 1.0994 4.3734
O4 1.3480 2.3612 3.7057 2.2407 2.5756 2.5756 4.5186 4.0302 4.0302 0.9718
O5 1.2064 2.4171 2.8305 2.2407 3.1068 3.1068 3.9164 2.8044 2.8044 2.2569
H6 2.1126 1.1031 2.1834 2.5756 3.1068 1.7509 2.5278 3.0976 2.5490 3.4551
H7 2.1126 1.1031 2.1834 2.5756 3.1068 1.7509 2.5278 2.5490 3.0976 3.4551
H8 3.4679 2.1652 1.0995 4.5186 3.9164 2.5278 2.5278 1.7837 1.7837 5.2861
H9 2.7842 2.1683 1.0994 4.0302 2.8044 3.0976 2.5490 1.7837 1.7693 4.5702
H10 2.7842 2.1683 1.0994 4.0302 2.8044 2.5490 3.0976 1.7837 1.7693 4.5702
H11 1.8601 3.1818 4.3734 0.9718 2.2569 3.4551 3.4551 5.2861 4.5702 4.5702
Maximum atom distance is 5.2861Å 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 112.860 C2 C1 O4 111.650
C2 C1 O5 125.840 O4 C1 O5 122.510
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.259 C1 C2 H7 107.259
C1 O4 H11 105.459 C2 C3 H8 110.741
C2 C3 H9 110.986 C2 C3 H10 110.986
C3 C2 H6 111.975 C3 C2 H7 111.975
H6 C2 H7 105.049 H8 C3 H9 108.426
H8 C3 H10 108.426 H9 C3 H10 107.148

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