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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/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5700 0.0000   0.5579 -0.1171 0.0000
C2 -0.6050 -0.8131 0.0000   -0.9200 -0.4251 0.0000
C3 0.4478 -1.9139 0.0000   -1.7811 0.8314 0.0000
O4 -0.9596 1.5310 0.0000   1.3013 -1.2536 0.0000
O5 1.1852 0.8321 0.0000   1.0578 0.9891 0.0000
H6 -1.2624 -0.8836 0.8713   -1.1241 -1.0540 0.8713
H7 -1.2624 -0.8836 -0.8713   -1.1241 -1.0540 -0.8713
H8 -0.0279 -2.8952 0.0000   -2.8392 0.5673 0.0000
H9 1.0878 -1.8390 -0.8790   -1.5764 1.4423 -0.8790
H10 1.0878 -1.8390 0.8790   -1.5764 1.4423 0.8790
H11 -0.4847 2.3774 0.0000   2.2272 -0.9627 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5096 2.5240 1.3580 1.2139 2.1133 2.1133 3.4654 2.7856 2.7856 1.8712
C2 1.5096 1.5233 2.3707 2.4314 1.0937 1.0937 2.1607 2.1658 2.1658 3.1927
C3 2.5240 1.5233 3.7213 2.8433 2.1784 2.1784 1.0906 1.0898 1.0898 4.3914
O4 1.3580 2.3707 3.7213 2.2558 2.5848 2.5848 4.5232 4.0400 4.0400 0.9705
O5 1.2139 2.4314 2.8433 2.2558 3.1135 3.1135 3.9198 2.8137 2.8137 2.2752
H6 2.1133 1.0937 2.1784 2.5848 3.1135 1.7426 2.5159 3.0821 2.5370 3.4638
H7 2.1133 1.0937 2.1784 2.5848 3.1135 1.7426 2.5159 2.5370 3.0821 3.4638
H8 3.4654 2.1607 1.0906 4.5232 3.9198 2.5159 2.5159 1.7700 1.7700 5.2924
H9 2.7856 2.1658 1.0898 4.0400 2.8137 3.0821 2.5370 1.7700 1.7580 4.5852
H10 2.7856 2.1658 1.0898 4.0400 2.8137 2.5370 3.0821 1.7700 1.7580 4.5852
H11 1.8712 3.1927 4.3914 0.9705 2.2752 3.4638 3.4638 5.2924 4.5852 4.5852
Maximum atom distance is 5.2924Å 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 112.649 C2 C1 O4 111.414
C2 C1 O5 126.096 O4 C1 O5 122.490
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.457 C1 C2 H7 107.457
C1 O4 H11 105.747 C2 C3 H8 110.410
C2 C3 H9 110.869 C2 C3 H10 110.869
C3 C2 H6 111.642 C3 C2 H7 111.642
H6 C2 H7 105.616 H8 C3 H9 108.539
H8 C3 H10 108.539 H9 C3 H10 107.518

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