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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

B2PLYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5589 0.0000   0.5489 -0.1054 0.0000
C2 -0.6131 -0.8236 0.0000   -0.9244 -0.4468 0.0000
C3 0.4789 -1.9039 0.0000   -1.7795 0.8292 0.0000
O4 -0.9953 1.5252 0.0000   1.3102 -1.2650 0.0000
O5 1.1979 0.8377 0.0000   1.0485 1.0185 0.0000
H6 -1.2607 -0.9048 0.8784   -1.1262 -1.0675 0.8784
H7 -1.2607 -0.9048 -0.8784   -1.1262 -1.0675 -0.8784
H8 0.0330 -2.9009 0.0000   -2.8426 0.5793 0.0000
H9 1.1144 -1.8000 -0.8818   -1.5576 1.4338 -0.8818
H10 1.1144 -1.8000 0.8818   -1.5576 1.4338 0.8818
H11 -0.5559 2.4190 0.0000   2.2708 -1.0020 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5123 2.5090 1.3872 1.2299 2.1221 2.1221 3.4599 2.7539 2.7539 1.9413
C2 1.5123 1.5360 2.3797 2.4575 1.0943 1.0943 2.1754 2.1714 2.1714 3.2430
C3 2.5090 1.5360 3.7326 2.8343 2.1899 2.1899 1.0921 1.0919 1.0919 4.4450
O4 1.3872 2.3797 3.7326 2.2985 2.5975 2.5975 4.5440 4.0355 4.0355 0.9959
O5 1.2299 2.4575 2.8343 2.2985 3.1388 3.1388 3.9158 2.7824 2.7824 2.3614
H6 2.1221 1.0943 2.1899 2.5975 3.1388 1.7568 2.5357 3.0888 2.5382 3.5094
H7 2.1221 1.0943 2.1899 2.5975 3.1388 1.7568 2.5357 2.5382 3.0888 3.5094
H8 3.4599 2.1754 1.0921 4.5440 3.9158 2.5357 2.5357 1.7773 1.7773 5.3523
H9 2.7539 2.1714 1.0919 4.0355 2.7824 3.0888 2.5382 1.7773 1.7636 4.6224
H10 2.7539 2.1714 1.0919 4.0355 2.7824 2.5382 3.0888 1.7773 1.7636 4.6224
H11 1.9413 3.2430 4.4450 0.9959 2.3614 3.5094 3.5094 5.3523 4.6224 4.6224
Maximum atom distance is 5.3523Å 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 110.779 C2 C1 O4 110.237
C2 C1 O5 127.013 O4 C1 O5 122.750
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.922 C1 C2 H7 107.922
C1 O4 H11 107.968 C2 C3 H8 110.600
C2 C3 H9 110.293 C2 C3 H10 110.293
C3 C2 H6 111.621 C3 C2 H7 111.621
H6 C2 H7 106.776 H8 C3 H9 108.934
H8 C3 H10 108.934 H9 C3 H10 107.721

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