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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=

BLYP/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 0.1347 0.0000   0.0998 -0.0905 0.0000
C2 0.9473 -1.0480 0.0000   -0.1398 1.4058 0.0000
N3 0.2538 1.3906 0.0000   1.2006 -0.7463 0.0000
O4 -1.3027 -0.2852 0.0000   -1.0864 -0.7733 0.0000
H5 1.9932 -0.7159 0.0000   0.8088 1.9574 0.0000
H6 0.7687 -1.6782 0.8854   -0.7267 1.6968 0.8854
H7 0.7687 -1.6782 -0.8854   -0.7267 1.6968 -0.8854
H8 1.2662 1.5618 0.0000   2.0075 -0.1114 0.0000
H9 -1.8359 0.5369 0.0000   -0.8357 -1.7206 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.5153 1.2813 1.3687 2.1672 2.1591 2.1591 1.9078 1.8795
C2 1.5153 2.5353 2.3758 1.0973 1.1014 1.1014 2.6292 3.2029
N3 1.2813 2.5353 2.2871 2.7319 3.2353 3.2353 1.0267 2.2574
O4 1.3687 2.3758 2.2871 3.3239 2.6486 2.6486 3.1639 0.9799
H5 2.1672 1.0973 2.7319 3.3239 1.7915 1.7915 2.3909 4.0289
H6 2.1591 1.1014 3.2353 2.6486 1.7915 1.7708 3.3955 3.5319
H7 2.1591 1.1014 3.2353 2.6486 1.7915 1.7708 3.3955 3.5319
H8 1.9078 2.6292 1.0267 3.1639 2.3909 3.3955 3.3955 3.2670
H9 1.8795 3.2029 2.2574 0.9799 4.0289 3.5319 3.5319 3.2670
Maximum atom distance is 4.0289Å 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 129.881 C2 C1 O4 110.828
N3 C1 O4 119.291
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.081 C1 C2 H6 110.194
C1 C2 H7 110.194 C1 N3 H8 111.021
C1 O4 H9 105.104 H5 C2 H6 109.134
H5 C2 H7 109.134 H6 C2 H7 107.006

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