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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/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5640 0.0000   0.5528 0.1116 0.0000
C2 -0.5935 -0.8294 0.0000   -0.6955 -0.7459 0.0000
C3 0.4726 -1.9367 0.0000   -1.9919 0.0799 0.0000
O4 -0.9998 1.5348 0.0000   1.7023 -0.6762 0.0000
O5 1.2010 0.8703 0.0000   0.6153 1.3495 0.0000
H6 -1.2519 -0.9076 0.8760   -0.6418 -1.4067 0.8760
H7 -1.2519 -0.9076 -0.8760   -0.6418 -1.4067 -0.8760
H8 -0.0076 -2.9225 0.0000   -2.8632 -0.5860 0.0000
H9 1.1169 -1.8642 -0.8832   -2.0484 0.7257 -0.8832
H10 1.1169 -1.8642 0.8832   -2.0484 0.7257 0.8832
H11 -0.6069 2.4377 0.0000   2.5095 -0.1123 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5145 2.5449 1.3936 1.2395 2.1213 2.1213 3.4865 2.8149 2.8149 1.9695
C2 1.5145 1.5371 2.3988 2.4717 1.0986 1.0986 2.1736 2.1855 2.1855 3.2671
C3 2.5449 1.5371 3.7708 2.8999 2.1910 2.1910 1.0966 1.0956 1.0956 4.5055
O4 1.3936 2.3988 3.7708 2.2990 2.6069 2.6069 4.5664 4.1005 4.1005 0.9847
O5 1.2395 2.4717 2.8999 2.2990 3.1536 3.1536 3.9808 2.8749 2.8749 2.3927
H6 2.1213 1.0986 2.1910 2.6069 3.1536 1.7521 2.5250 3.1018 2.5546 3.5177
H7 2.1213 1.0986 2.1910 2.6069 3.1536 1.7521 2.5250 2.5546 3.1018 3.5177
H8 3.4865 2.1736 1.0966 4.5664 3.9808 2.5250 2.5250 1.7790 1.7790 5.3936
H9 2.8149 2.1855 1.0956 4.1005 2.8749 3.1018 2.5546 1.7790 1.7665 4.7178
H10 2.8149 2.1855 1.0956 4.1005 2.8749 2.5546 3.1018 1.7790 1.7665 4.7178
H11 1.9695 3.2671 4.5055 0.9847 2.3927 3.5177 3.5177 5.3936 4.7178 4.7178
Maximum atom distance is 5.3936Å 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 113.012 C2 C1 O4 111.085
C2 C1 O5 127.381 O4 C1 O5 121.535
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.476 C1 C2 H7 107.476
C1 O4 H11 110.636 C2 C3 H8 110.110
C2 C3 H9 111.114 C2 C3 H10 111.114
C3 C2 H6 111.369 C3 C2 H7 111.369
H6 C2 H7 105.764 H8 C3 H9 108.479
H8 C3 H10 108.479 H9 C3 H10 107.443

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