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=FULL/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5654 0.0000   0.5553 -0.1063 0.0000
C2 -0.6087 -0.8051 0.0000   -0.9053 -0.4465 0.0000
C3 0.4487 -1.8921 0.0000   -1.7739 0.7965 0.0000
O4 -0.9541 1.5195 0.0000   1.3130 -1.2228 0.0000
O5 1.1794 0.8147 0.0000   1.0220 1.0051 0.0000
H6 -1.2629 -0.8740 0.8704   -1.0959 -1.0760 0.8704
H7 -1.2629 -0.8740 -0.8704   -1.0959 -1.0760 -0.8704
H8 -0.0138 -2.8770 0.0000   -2.8283 0.5275 0.0000
H9 1.0861 -1.8087 -0.8768   -1.5722 1.4068 -0.8768
H10 1.0861 -1.8087 0.8768   -1.5722 1.4068 0.8768
H11 -0.4747 2.3594 0.0000   2.2280 -0.9099 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.4997 2.4981 1.3493 1.2055 2.1034 2.1034 3.4425 2.7540 2.7540 1.8557
C2 1.4997 1.5164 2.3501 2.4127 1.0910 1.0910 2.1556 2.1560 2.1560 3.1674
C3 2.4981 1.5164 3.6887 2.8037 2.1733 2.1733 1.0881 1.0872 1.0872 4.3506
O4 1.3493 2.3501 3.6887 2.2469 2.5655 2.5655 4.4959 4.0010 4.0010 0.9671
O5 1.2055 2.4127 2.8037 2.2469 3.0942 3.0942 3.8798 2.7676 2.7676 2.2632
H6 2.1034 1.0910 2.1733 2.5655 3.0942 1.7408 2.5159 3.0731 2.5281 3.4400
H7 2.1034 1.0910 2.1733 2.5655 3.0942 1.7408 2.5159 2.5281 3.0731 3.4400
H8 3.4425 2.1556 1.0881 4.4959 3.8798 2.5159 2.5159 1.7663 1.7663 5.2567
H9 2.7540 2.1560 1.0872 4.0010 2.7676 3.0731 2.5281 1.7663 1.7536 4.5362
H10 2.7540 2.1560 1.0872 4.0010 2.7676 2.5281 3.0731 1.7663 1.7536 4.5362
H11 1.8557 3.1674 4.3506 0.9671 2.2632 3.4400 3.4400 5.2567 4.5362 4.5362
Maximum atom distance is 5.2567Å 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 111.841 C2 C1 O4 111.052
C2 C1 O5 125.884 O4 C1 O5 123.064
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.521 C1 C2 H7 107.521
C1 O4 H11 105.284 C2 C3 H8 110.638
C2 C3 H9 110.722 C2 C3 H10 110.722
C3 C2 H6 111.894 C3 C2 H7 111.894
H6 C2 H7 105.840 H8 C3 H9 108.579
H8 C3 H10 108.579 H9 C3 H10 107.505

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