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Geometry for CH3C(OH)=NH (Ethaninidic acid) 1A' CS

1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=

HSEh1PBE/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1308 0.0000   0.1012 0.0828 0.0000
C2 0.9174 -1.0491 0.0000   -1.3929 0.0458 0.0000
N3 0.2788 1.3631 0.0000   0.8785 1.0789 0.0000
O4 -1.2918 -0.2550 0.0000   0.6206 -1.1612 0.0000
H5 1.9598 -0.7353 0.0000   -1.8100 1.0512 0.0000
H6 0.7263 -1.6670 0.8797   -1.7501 -0.4935 0.8797
H7 0.7263 -1.6670 -0.8797   -1.7501 -0.4935 -0.8797
H8 1.2806 1.5192 0.0000   0.3649 1.9532 0.0000
H9 -1.8150 0.5581 0.0000   1.5813 -1.0513 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4946 1.2635 1.3481 2.1426 2.1292 2.1292 1.8889 1.8646
C2 1.4946 2.4953 2.3476 1.0885 1.0919 1.0919 2.5939 3.1701
N3 1.2635 2.4953 2.2550 2.6886 3.1868 3.1868 1.0139 2.2432
O4 1.3481 2.3476 2.2550 3.2868 2.6154 2.6154 3.1249 0.9669
H5 2.1426 1.0885 2.6886 3.2868 1.7786 1.7786 2.3546 3.9902
H6 2.1292 1.0919 3.1868 2.6154 1.7786 1.7594 3.3516 3.4905
H7 2.1292 1.0919 3.1868 2.6154 1.7786 1.7594 3.3516 3.4905
H8 1.8889 2.5939 1.0139 3.1249 2.3546 3.3516 3.3516 3.2414
H9 1.8646 3.1701 2.2432 0.9669 3.9902 3.4905 3.4905 3.2414
Maximum atom distance is 3.9902Å between atoms H5 and H9.
picture of Ethaninidic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 N3 129.385 C2 C1 O4 111.240
N3 C1 O4 119.375
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.109 C1 C2 H6 109.834
C1 C2 H7 109.834 C1 N3 H8 111.606
C1 O4 H9 106.133 H5 C2 H6 109.318
H5 C2 H7 109.318 H6 C2 H7 107.348

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