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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

MP2/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5703 0.0000   0.5594 -0.1107 0.0000
C2 -0.6059 -0.8122 0.0000   -0.9143 -0.4368 0.0000
C3 0.4531 -1.9076 0.0000   -1.7834 0.8146 0.0000
O4 -0.9621 1.5268 0.0000   1.3111 -1.2400 0.0000
O5 1.1809 0.8281 0.0000   1.0415 0.9978 0.0000
H6 -1.2604 -0.8826 0.8752   -1.1104 -1.0651 0.8752
H7 -1.2604 -0.8826 -0.8752   -1.1104 -1.0651 -0.8752
H8 -0.0172 -2.8939 0.0000   -2.8422 0.5447 0.0000
H9 1.0926 -1.8244 -0.8811   -1.5777 1.4258 -0.8811
H10 1.0926 -1.8244 0.8811   -1.5777 1.4258 0.8811
H11 -0.4816 2.3660 0.0000   2.2276 -0.9315 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5094 2.5190 1.3567 1.2088 2.1131 2.1131 3.4642 2.7757 2.7757 1.8592
C2 1.5094 1.5236 2.3660 2.4256 1.0951 1.0951 2.1633 2.1646 2.1646 3.1806
C3 2.5190 1.5236 3.7145 2.8309 2.1800 2.1800 1.0927 1.0918 1.0918 4.3746
O4 1.3567 2.3660 3.7145 2.2540 2.5808 2.5808 4.5206 4.0284 4.0284 0.9670
O5 1.2088 2.4256 2.8309 2.2540 3.1069 3.1069 3.9101 2.7964 2.7964 2.2647
H6 2.1131 1.0951 2.1800 2.5808 3.1069 1.7504 2.5212 3.0834 2.5344 3.4534
H7 2.1131 1.0951 2.1800 2.5808 3.1069 1.7504 2.5212 2.5344 3.0834 3.4534
H8 3.4642 2.1633 1.0927 4.5206 3.9101 2.5212 2.5212 1.7753 1.7753 5.2803
H9 2.7757 2.1646 1.0918 4.0284 2.7964 3.0834 2.5344 1.7753 1.7621 4.5622
H10 2.7757 2.1646 1.0918 4.0284 2.7964 2.5344 3.0834 1.7753 1.7621 4.5622
H11 1.8592 3.1806 4.3746 0.9670 2.2647 3.4534 3.4534 5.2803 4.5622 4.5622
Maximum atom distance is 5.2803Å 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 112.303 C2 C1 O4 111.169
C2 C1 O5 125.983 O4 C1 O5 122.848
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.385 C1 C2 H7 107.385
C1 O4 H11 105.040 C2 C3 H8 110.476
C2 C3 H9 110.627 C2 C3 H10 110.627
C3 C2 H6 111.664 C3 C2 H7 111.664
H6 C2 H7 106.102 H8 C3 H9 108.715
H8 C3 H10 108.715 H9 C3 H10 107.598

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