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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

B3LYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5635 0.0000   0.5515 -0.1160 0.0000
C2 -0.5983 -0.8198 0.0000   -0.9254 -0.4168 0.0000
C3 0.4585 -1.9271 0.0000   -1.7914 0.8454 0.0000
O4 -0.9818 1.5368 0.0000   1.3018 -1.2771 0.0000
O5 1.1999 0.8489 0.0000   1.0777 0.9995 0.0000
H6 -1.2589 -0.8962 0.8739   -1.1362 -1.0475 0.8739
H7 -1.2589 -0.8962 -0.8739   -1.1362 -1.0475 -0.8739
H8 -0.0200 -2.9116 0.0000   -2.8534 0.5797 0.0000
H9 1.1028 -1.8555 -0.8816   -1.5888 1.4611 -0.8816
H10 1.1028 -1.8555 0.8816   -1.5888 1.4611 0.8816
H11 -0.5733 2.4298 0.0000   2.2598 -1.0611 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5072 2.5325 1.3825 1.2334 2.1165 2.1165 3.4752 2.8010 2.8010 1.9523
C2 1.5072 1.5307 2.3876 2.4532 1.0981 1.0981 2.1703 2.1780 2.1780 3.2497
C3 2.5325 1.5307 3.7514 2.8733 2.1854 2.1854 1.0947 1.0943 1.0943 4.4774
O4 1.3825 2.3876 3.7514 2.2876 2.6000 2.6000 4.5512 4.0781 4.0781 0.9820
O5 1.2334 2.4532 2.8733 2.2876 3.1393 3.1393 3.9535 2.8462 2.8462 2.3756
H6 2.1165 1.0981 2.1854 2.6000 3.1393 1.7478 2.5220 3.0951 2.5491 3.5066
H7 2.1165 1.0981 2.1854 2.6000 3.1393 1.7478 2.5220 2.5491 3.0951 3.5066
H8 3.4752 2.1703 1.0947 4.5512 3.9535 2.5220 2.5220 1.7758 1.7758 5.3700
H9 2.8010 2.1780 1.0943 4.0781 2.8462 3.0951 2.5491 1.7758 1.7632 4.6851
H10 2.8010 2.1780 1.0943 4.0781 2.8462 2.5491 3.0951 1.7758 1.7632 4.6851
H11 1.9523 3.2497 4.4774 0.9820 2.3756 3.5066 3.5066 5.3700 4.6851 4.6851
Maximum atom distance is 5.3700Å 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 112.945 C2 C1 O4 111.360
C2 C1 O5 126.767 O4 C1 O5 121.873
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.617 C1 C2 H7 107.617
C1 O4 H11 110.164 C2 C3 H8 110.412
C2 C3 H9 111.053 C2 C3 H10 111.053
C3 C2 H6 111.407 C3 C2 H7 111.407
H6 C2 H7 105.465 H8 C3 H9 108.432
H8 C3 H10 108.432 H9 C3 H10 107.347

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