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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5700 0.0000   0.5605 -0.1037 0.0000
C2 -0.5963 -0.8066 0.0000   -0.9017 -0.4395 0.0000
C3 0.4440 -1.9147 0.0000   -1.8019 0.7850 0.0000
O4 -0.9278 1.5238 0.0000   1.3295 -1.1896 0.0000
O5 1.1504 0.8349 0.0000   1.0303 0.9793 0.0000
H6 -1.2472 -0.8680 0.8645   -1.0805 -1.0683 0.8645
H7 -1.2472 -0.8680 -0.8645   -1.0805 -1.0683 -0.8645
H8 -0.0441 -2.8803 0.0000   -2.8403 0.4809 0.0000
H9 1.0785 -1.8518 -0.8729   -1.6246 1.3975 -0.8729
H10 1.0785 -1.8518 0.8729   -1.6246 1.3975 0.8729
H11 -0.4860 2.3589 0.0000   2.2310 -0.9073 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5002 2.5240 1.3306 1.1805 2.0906 2.0906 3.4506 2.7911 2.7911 1.8537
C2 1.5002 1.5198 2.3539 2.3970 1.0839 1.0839 2.1459 2.1585 2.1585 3.1674
C3 2.5240 1.5198 3.7020 2.8388 2.1686 2.1686 1.0820 1.0810 1.0810 4.3736
O4 1.3306 2.3539 3.7020 2.1894 2.5632 2.5632 4.4919 4.0227 4.0227 0.9447
O5 1.1805 2.3970 2.8388 2.1894 3.0652 3.0652 3.9025 2.8258 2.8258 2.2362
H6 2.0906 1.0839 2.1686 2.5632 3.0652 1.7289 2.4988 3.0651 2.5252 3.4263
H7 2.0906 1.0839 2.1686 2.5632 3.0652 1.7289 2.4988 2.5252 3.0651 3.4263
H8 3.4506 2.1459 1.0820 4.4919 3.9025 2.4988 2.4988 1.7550 1.7550 5.2578
H9 2.7911 2.1585 1.0810 4.0227 2.8258 3.0651 2.5252 1.7550 1.7457 4.5760
H10 2.7911 2.1585 1.0810 4.0227 2.8258 2.5252 3.0651 1.7550 1.7457 4.5760
H11 1.8537 3.1674 4.3736 0.9447 2.2362 3.4263 3.4263 5.2578 4.5760 4.5760
Maximum atom distance is 5.2578Å 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 113.389 C2 C1 O4 112.373
C2 C1 O5 126.382 O4 C1 O5 121.245
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 106.895 C1 C2 H7 106.895
C1 O4 H11 107.914 C2 C3 H8 109.994
C2 C3 H9 111.064 C2 C3 H10 111.064
C3 C2 H6 111.702 C3 C2 H7 111.702
H6 C2 H7 105.801 H8 C3 H9 108.462
H8 C3 H10 108.462 H9 C3 H10 107.702

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