return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP2/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5806 0.0000   0.5694 0.1137 0.0000
C2 -0.6160 -0.8599 0.0000   -0.7226 -0.7724 0.0000
C3 0.4896 -1.9572 0.0000   -2.0151 0.0970 0.0000
O4 -1.0308 1.5560 0.0000   1.7277 -0.7063 0.0000
O5 1.2166 0.8959 0.0000   0.6404 1.3684 0.0000
H6 -1.2646 -0.9643 0.8910   -0.6981 -1.4289 0.8910
H7 -1.2646 -0.9643 -0.8910   -0.6981 -1.4289 -0.8910
H8 0.0334 -2.9617 0.0000   -2.9109 -0.5470 0.0000
H9 1.1304 -1.8637 -0.8931   -2.0489 0.7437 -0.8931
H10 1.1304 -1.8637 0.8931   -2.0489 0.7437 0.8931
H11 -0.4923 2.4208 0.0000   2.4703 -0.0089 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5667 2.5846 1.4191 1.2568 2.1863 2.1863 3.5425 2.8373 2.8373 1.9049
C2 1.5667 1.5577 2.4512 2.5380 1.1070 1.1070 2.1999 2.2035 2.2035 3.2830
C3 2.5846 1.5577 3.8281 2.9442 2.2038 2.2038 1.1033 1.1032 1.1032 4.4868
O4 1.4191 2.4512 3.8281 2.3424 2.6833 2.6833 4.6413 4.1428 4.1428 1.0188
O5 1.2568 2.5380 2.9442 2.3424 3.2265 3.2265 4.0350 2.9018 2.9018 2.2903
H6 2.1863 1.1070 2.2038 2.6833 3.2265 1.7820 2.5433 3.1189 2.5583 3.5846
H7 2.1863 1.1070 2.2038 2.6833 3.2265 1.7820 2.5433 2.5583 3.1189 3.5846
H8 3.5425 2.1999 1.1033 4.6413 4.0350 2.5433 2.5433 1.7907 1.7907 5.4081
H9 2.8373 2.2035 1.1032 4.1428 2.9018 3.1189 2.5583 1.7907 1.7862 4.6677
H10 2.8373 2.2035 1.1032 4.1428 2.9018 2.5583 3.1189 1.7907 1.7862 4.6677
H11 1.9049 3.2830 4.4868 1.0188 2.2903 3.5846 3.5846 5.4081 4.6677 4.6677
Maximum atom distance is 5.4081Å 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 111.629 C2 C1 O4 110.261
C2 C1 O5 127.682 O4 C1 O5 122.057
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 108.488 C1 C2 H7 108.488
C1 O4 H11 101.504 C2 C3 H8 110.357
C2 C3 H9 110.645 C2 C3 H10 110.645
C3 C2 H6 110.450 C3 C2 H7 110.450
H6 C2 H7 107.201 H8 C3 H9 108.502
H8 C3 H10 108.502 H9 C3 H10 108.112

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