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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/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 0.5768 0.0000   0.5672 -0.1051 0.0000
C2 -0.5965 -0.8076 0.0000   -0.9028 -0.4394 0.0000
C3 0.4541 -1.9102 0.0000   -1.7955 0.7945 0.0000
O4 -0.9400 1.5170 0.0000   1.3204 -1.2006 0.0000
O5 1.1535 0.8337 0.0000   1.0299 0.9823 0.0000
H6 -1.2481 -0.8777 0.8667   -1.0904 -1.0673 0.8667
H7 -1.2481 -0.8777 -0.8667   -1.0904 -1.0673 -0.8667
H8 -0.0259 -2.8832 0.0000   -2.8397 0.4998 0.0000
H9 1.0897 -1.8403 -0.8750   -1.6110 1.4067 -0.8750
H10 1.0897 -1.8403 0.8750   -1.6110 1.4067 0.8750
H11 -0.5108 2.3595 0.0000   2.2270 -0.9321 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5075 2.5281 1.3295 1.1818 2.1035 2.1035 3.4601 2.7921 2.7921 1.8544
C2 1.5075 1.5229 2.3499 2.3993 1.0865 1.0865 2.1526 2.1623 2.1623 3.1683
C3 2.5281 1.5229 3.6998 2.8316 2.1712 2.1712 1.0850 1.0837 1.0837 4.3774
O4 1.3295 2.3499 3.6998 2.2021 2.5653 2.5653 4.4942 4.0196 4.0196 0.9456
O5 1.1818 2.3993 2.8316 2.2021 3.0737 3.0737 3.8996 2.8143 2.8143 2.2578
H6 2.1035 1.0865 2.1712 2.5653 3.0737 1.7334 2.5034 3.0700 2.5282 3.4314
H7 2.1035 1.0865 2.1712 2.5653 3.0737 1.7334 2.5034 2.5282 3.0700 3.4314
H8 3.4601 2.1526 1.0850 4.4942 3.8996 2.5034 2.5034 1.7600 1.7600 5.2651
H9 2.7921 2.1623 1.0837 4.0196 2.8143 3.0700 2.5282 1.7600 1.7499 4.5789
H10 2.7921 2.1623 1.0837 4.0196 2.8143 2.5282 3.0700 1.7600 1.7499 4.5789
H11 1.8544 3.1683 4.3774 0.9456 2.2578 3.4314 3.4314 5.2651 4.5789 4.5789
Maximum atom distance is 5.2651Å 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 113.072 C2 C1 O4 111.696
C2 C1 O5 125.866 O4 C1 O5 122.438
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.250 C1 C2 H7 107.250
C1 O4 H11 108.011 C2 C3 H8 110.127
C2 C3 H9 110.976 C2 C3 H10 110.976
C3 C2 H6 111.527 C3 C2 H7 111.527
H6 C2 H7 105.816 H8 C3 H9 108.496
H8 C3 H10 108.496 H9 C3 H10 107.678

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