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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

QCISD/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5656 0.0000   0.5547 0.1103 0.0000
C2 -0.6074 -0.8254 0.0000   -0.6911 -0.7567 0.0000
C3 0.4619 -1.9400 0.0000   -1.9928 0.0746 0.0000
O4 -0.9891 1.5542 0.0000   1.7173 -0.6669 0.0000
O5 1.2129 0.8481 0.0000   0.5952 1.3550 0.0000
H6 -1.2664 -0.9023 0.8825   -0.6380 -1.4181 0.8825
H7 -1.2664 -0.9023 -0.8825   -0.6380 -1.4181 -0.8825
H8 -0.0248 -2.9287 0.0000   -2.8676 -0.5955 0.0000
H9 1.1068 -1.8658 -0.8894   -2.0459 0.7216 -0.8894
H10 1.1068 -1.8658 0.8894   -2.0459 0.7216 0.8894
H11 -0.5737 2.4455 0.0000   2.5104 -0.0857 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5178 2.5478 1.3985 1.2454 2.1301 2.1301 3.4943 2.8156 2.8156 1.9655
C2 1.5178 1.5446 2.4100 2.4727 1.1041 1.1041 2.1825 2.1936 2.1936 3.2710
C3 2.5478 1.5446 3.7835 2.8875 2.2006 2.2006 1.1019 1.1011 1.1011 4.5061
O4 1.3985 2.4100 3.7835 2.3125 2.6249 2.6249 4.5854 4.1086 4.1086 0.9833
O5 1.2454 2.4727 2.8875 2.3125 3.1606 3.1606 3.9743 2.8579 2.8579 2.3966
H6 2.1301 1.1041 2.2006 2.6249 3.1606 1.7650 2.5351 3.1145 2.5613 3.5308
H7 2.1301 1.1041 2.2006 2.6249 3.1606 1.7650 2.5351 2.5613 3.1145 3.5308
H8 3.4943 2.1825 1.1019 4.5854 3.9743 2.5351 2.5351 1.7892 1.7892 5.4021
H9 2.8156 2.1936 1.1011 4.1086 2.8579 3.1145 2.5613 1.7892 1.7788 4.7119
H10 2.8156 2.1936 1.1011 4.1086 2.8579 2.5613 3.1145 1.7892 1.7788 4.7119
H11 1.9655 3.2710 4.5061 0.9833 2.3966 3.5308 3.5308 5.4021 4.7119 4.7119
Maximum atom distance is 5.4021Å 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 112.599 C2 C1 O4 111.398
C2 C1 O5 126.699 O4 C1 O5 121.903
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.619 C1 C2 H7 107.619
C1 O4 H11 109.996 C2 C3 H8 109.978
C2 C3 H9 110.906 C2 C3 H10 110.906
C3 C2 H6 111.281 C3 C2 H7 111.281
H6 C2 H7 106.129 H8 C3 H9 108.610
H8 C3 H10 108.610 H9 C3 H10 107.751

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