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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=

B3LYP/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1350 0.0000   0.0936 -0.0974 0.0000
C2 0.9574 -1.0441 0.0000   -1.4138 0.0895 0.0000
N3 0.2446 1.3915 0.0000   0.7877 -1.1728 0.0000
O4 -1.3028 -0.2911 0.0000   0.7377 1.1126 0.0000
H5 1.9972 -0.7047 0.0000   -1.9284 -0.8757 0.0000
H6 0.7791 -1.6679 0.8842   -1.7174 0.6628 0.8842
H7 0.7791 -1.6679 -0.8842   -1.7174 0.6628 -0.8842
H8 1.2527 1.5622 0.0000   0.1791 -1.9944 0.0000
H9 -1.8427 0.5217 0.0000   1.6901 0.9005 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.5189 1.2800 1.3707 2.1665 2.1539 2.1539 1.8990 1.8828
C2 1.5189 2.5378 2.3824 1.0938 1.0966 1.0966 2.6230 3.2081
N3 1.2800 2.5378 2.2860 2.7323 3.2291 3.2291 1.0224 2.2613
O4 1.3707 2.3824 2.2860 3.3258 2.6480 2.6480 3.1568 0.9758
H5 2.1665 1.0938 2.7323 3.3258 1.7869 1.7869 2.3860 4.0309
H6 2.1539 1.0966 3.2291 2.6480 1.7869 1.7684 3.3822 3.5284
H7 2.1539 1.0966 3.2291 2.6480 1.7869 1.7684 3.3822 3.5284
H8 1.8990 2.6230 1.0224 3.1568 2.3860 3.3822 3.3822 3.2656
H9 1.8828 3.2081 2.2613 0.9758 4.0309 3.5284 3.5284 3.2656
Maximum atom distance is 4.0309Å 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 129.907 C2 C1 O4 110.962
N3 C1 O4 119.131
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.996 C1 C2 H6 109.820
C1 C2 H7 109.820 C1 N3 H8 110.630
C1 O4 H9 105.477 H5 C2 H6 109.332
H5 C2 H7 109.332 H6 C2 H7 107.469

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