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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1323 0.0000   0.1011 0.0853 0.0000
C2 0.9249 -1.0489 0.0000   -1.3981 0.0298 0.0000
N3 0.2768 1.3669 0.0000   0.8657 1.0934 0.0000
O4 -1.2967 -0.2599 0.0000   0.6381 -1.1583 0.0000
H5 1.9643 -0.7310 0.0000   -1.8258 1.0291 0.0000
H6 0.7371 -1.6677 0.8782   -1.7497 -0.5129 0.8782
H7 0.7371 -1.6677 -0.8782   -1.7497 -0.5129 -0.8782
H8 1.2778 1.5295 0.0000   0.3441 1.9631 0.0000
H9 -1.8296 0.5475 0.0000   1.5988 -1.0446 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.5002 1.2653 1.3547 2.1456 2.1341 2.1341 1.8934 1.8761
C2 1.5002 2.5012 2.3575 1.0869 1.0906 1.0906 2.6024 3.1837
N3 1.2653 2.5012 2.2632 2.6923 3.1925 3.1925 1.0141 2.2601
O4 1.3547 2.3575 2.2632 3.2948 2.6248 2.6248 3.1352 0.9674
H5 2.1456 1.0869 2.6923 3.2948 1.7762 1.7762 2.3624 4.0035
H6 2.1341 1.0906 3.1925 2.6248 1.7762 1.7565 3.3594 3.5023
H7 2.1341 1.0906 3.1925 2.6248 1.7762 1.7565 3.3594 3.5023
H8 1.8934 2.6024 1.0141 3.1352 2.3624 3.3594 3.3594 3.2588
H9 1.8761 3.1837 2.2601 0.9674 4.0035 3.5023 3.5023 3.2588
Maximum atom distance is 4.0035Å 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 129.303 C2 C1 O4 111.236
N3 C1 O4 119.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.052 C1 C2 H6 109.909
C1 C2 H7 109.909 C1 N3 H8 111.862
C1 O4 H9 106.603 H5 C2 H6 109.309
H5 C2 H7 109.309 H6 C2 H7 107.270

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