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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=

B2PLYP=FULLultrafine/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1331 0.0000   0.1055 0.0810 0.0000
C2 0.9128 -1.0580 0.0000   -1.3950 0.0797 0.0000
N3 0.2868 1.3698 0.0000   0.9119 1.0617 0.0000
O4 -1.2949 -0.2519 0.0000   0.5887 -1.1805 0.0000
H5 1.9568 -0.7520 0.0000   -1.7881 1.0942 0.0000
H6 0.7170 -1.6744 0.8789   -1.7647 -0.4509 0.8789
H7 0.7170 -1.6744 -0.8789   -1.7647 -0.4509 -0.8789
H8 1.2922 1.5092 0.0000   0.4102 1.9440 0.0000
H9 -1.8079 0.5676 0.0000   1.5512 -1.0884 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.5006 1.2696 1.3509 2.1477 2.1338 2.1338 1.8878 1.8594
C2 1.5006 2.5072 2.3502 1.0880 1.0912 1.0912 2.5951 3.1693
N3 1.2696 2.5072 2.2653 2.7002 3.1976 3.1976 1.0150 2.2431
O4 1.3509 2.3502 2.2653 3.2900 2.6160 2.6160 3.1297 0.9669
H5 2.1477 1.0880 2.7002 3.2900 1.7778 1.7778 2.3569 3.9894
H6 2.1338 1.0912 3.1976 2.6160 1.7778 1.7578 3.3524 3.4891
H7 2.1338 1.0912 3.1976 2.6160 1.7778 1.7578 3.3524 3.4891
H8 1.8878 2.5951 1.0150 3.1297 2.3569 3.3524 3.3524 3.2400
H9 1.8594 3.1693 2.2431 0.9669 3.9894 3.4891 3.4891 3.2400
Maximum atom distance is 3.9894Å 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 129.479 C2 C1 O4 110.909
N3 C1 O4 119.613
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.132 C1 C2 H6 109.830
C1 C2 H7 109.830 C1 N3 H8 110.949
C1 O4 H9 105.491 H5 C2 H6 109.332
H5 C2 H7 109.332 H6 C2 H7 107.303

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