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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=

wB97X-D/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1316 0.0000   0.1026 -0.0825 0.0000
C2 0.9108 -1.0592 0.0000   -0.2549 1.3735 0.0000
N3 0.2902 1.3608 0.0000   1.2424 -0.6264 0.0000
O4 -1.2947 -0.2426 0.0000   -1.0003 -0.8571 0.0000
H5 1.9551 -0.7534 0.0000   0.6377 1.9958 0.0000
H6 0.7140 -1.6724 0.8803   -0.8562 1.6043 0.8803
H7 0.7140 -1.6724 -0.8803   -0.8562 1.6043 -0.8803
H8 1.2923 1.5094 0.0000   1.9861 0.0616 0.0000
H9 -1.8142 0.5700 0.0000   -0.6923 -1.7711 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4992 1.2630 1.3477 2.1461 2.1305 2.1305 1.8890 1.8664
C2 1.4992 2.4982 2.3518 1.0881 1.0908 1.0908 2.5967 3.1749
N3 1.2630 2.4982 2.2545 2.6910 3.1866 3.1866 1.0131 2.2480
O4 1.3477 2.3518 2.2545 3.2897 2.6180 2.6180 3.1245 0.9645
H5 2.1461 1.0881 2.6910 3.2897 1.7776 1.7776 2.3578 3.9948
H6 2.1305 1.0908 3.1866 2.6180 1.7776 1.7606 3.3516 3.4921
H7 2.1305 1.0908 3.1866 2.6180 1.7776 1.7606 3.3516 3.4921
H8 1.8890 2.5967 1.0131 3.1245 2.3578 3.3516 3.3516 3.2454
H9 1.8664 3.1749 2.2480 0.9645 3.9948 3.4921 3.4921 3.2454
Maximum atom distance is 3.9948Å 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 129.302 C2 C1 O4 111.291
N3 C1 O4 119.406
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.094 C1 C2 H6 109.690
C1 C2 H7 109.690 C1 N3 H8 111.719
C1 O4 H9 106.465 H5 C2 H6 109.340
H5 C2 H7 109.340 H6 C2 H7 107.617

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