return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for HOCH2COOH (Hydroxyacetic acid) 1A CS

1910171554
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) INChIKey=AEMRFAOFKBGASW-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 -0.6042 -0.8671 0.0000   -0.9702 -0.4191 0.0000
C2 0.0000 0.5230 0.0000   0.5125 -0.1043 0.0000
O3 -0.9259 1.4983 0.0000   1.2835 -1.2062 0.0000
O4 1.1967 0.7251 0.0000   0.9493 1.0280 0.0000
O5 0.3968 -1.8484 0.0000   -1.7321 0.7575 0.0000
H6 -1.2553 -0.9557 0.8827   -1.1869 -1.0395 0.8827
H7 -1.2553 -0.9557 -0.8827   -1.1869 -1.0395 -0.8827
H8 1.2414 -1.3677 0.0000   -1.0926 1.4893 0.0000
H9 -0.4458 2.3440 0.0000   2.2080 -0.9044 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 H6 H7 H8 H9
C1 1.5157 2.3872 2.4039 1.4018 1.1004 1.1004 1.9123 3.2151
C2 1.5157 1.3449 1.2137 2.4044 2.1311 2.1311 2.2618 1.8748
O3 2.3872 1.3449 2.2591 3.5986 2.6286 2.6286 3.5933 0.9725
O4 2.4039 1.2137 2.2591 2.6950 3.1011 3.1011 2.0934 2.3062
O5 1.4018 2.4044 3.5986 2.6950 2.0750 2.0750 0.9718 4.2763
H6 1.1004 2.1311 2.6286 3.1011 2.0750 1.7654 2.6801 3.5103
H7 1.1004 2.1311 2.6286 3.1011 2.0750 1.7654 2.6801 3.5103
H8 1.9123 2.2618 3.5933 2.0934 0.9718 2.6801 2.6801 4.0772
H9 3.2151 1.8748 0.9725 2.3062 4.2763 3.5103 3.5103 4.0772
Maximum atom distance is 4.2763Å between atoms O5 and H9.
picture of Hydroxyacetic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 112.996 C1 C2 O4 123.082
C2 C1 O5 110.938 O3 C2 O4 123.922
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O5 H8 105.926 C2 C1 H6 108.038
C2 C1 H7 108.038 C2 O3 H9 106.903
O5 C1 H6 111.483 O5 C1 H7 111.483
H6 C1 H7 106.669

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