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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=FULL/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5670 0.0000   0.5569 -0.1066 0.0000
C2 -0.5991 -0.8121 0.0000   -0.9103 -0.4357 0.0000
C3 0.4540 -1.9055 0.0000   -1.7861 0.8043 0.0000
O4 -0.9661 1.5226 0.0000   1.3137 -1.2353 0.0000
O5 1.1796 0.8328 0.0000   1.0398 1.0020 0.0000
H6 -1.2501 -0.8839 0.8725   -1.1032 -1.0615 0.8725
H7 -1.2501 -0.8839 -0.8725   -1.1032 -1.0615 -0.8725
H8 -0.0211 -2.8849 0.0000   -2.8374 0.5219 0.0000
H9 1.0913 -1.8295 -0.8782   -1.5916 1.4159 -0.8782
H10 1.0913 -1.8295 0.8782   -1.5916 1.4159 0.8782
H11 -0.4986 2.3725 0.0000   2.2363 -0.9359 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5036 2.5138 1.3589 1.2092 2.1045 2.1045 3.4520 2.7758 2.7758 1.8731
C2 1.5036 1.5181 2.3634 2.4228 1.0909 1.0909 2.1519 2.1596 2.1596 3.1862
C3 2.5138 1.5181 3.7106 2.8328 2.1700 2.1700 1.0885 1.0877 1.0877 4.3828
O4 1.3589 2.3634 3.7106 2.2539 2.5755 2.5755 4.5077 4.0300 4.0300 0.9700
O5 1.2092 2.4228 2.8328 2.2539 3.1003 3.1003 3.9068 2.8048 2.8048 2.2775
H6 2.1045 1.0909 2.1700 2.5755 3.1003 1.7450 2.5052 3.0727 2.5252 3.4539
H7 2.1045 1.0909 2.1700 2.5755 3.1003 1.7450 2.5052 2.5252 3.0727 3.4539
H8 3.4520 2.1519 1.0885 4.5077 3.9068 2.5052 2.5052 1.7671 1.7671 5.2790
H9 2.7758 2.1596 1.0877 4.0300 2.8048 3.0727 2.5252 1.7671 1.7564 4.5777
H10 2.7758 2.1596 1.0877 4.0300 2.8048 2.5252 3.0727 1.7671 1.7564 4.5777
H11 1.8731 3.1862 4.3828 0.9700 2.2775 3.4539 3.4539 5.2790 4.5777 4.5777
Maximum atom distance is 5.2790Å 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 112.595 C2 C1 O4 111.205
C2 C1 O5 126.180 O4 C1 O5 122.615
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.343 C1 C2 H7 107.343
C1 O4 H11 105.871 C2 C3 H8 110.199
C2 C3 H9 110.861 C2 C3 H10 110.861
C3 C2 H6 111.504 C3 C2 H7 111.504
H6 C2 H7 106.213 H8 C3 H9 108.579
H8 C3 H10 108.579 H9 C3 H10 107.675

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