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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/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1312 0.0000   0.1008 0.0839 0.0000
C2 0.9257 -1.0467 0.0000   -1.3966 0.0424 0.0000
N3 0.2740 1.3692 0.0000   0.8775 1.0862 0.0000
O4 -1.2953 -0.2637 0.0000   0.6255 -1.1644 0.0000
H5 1.9624 -0.7254 0.0000   -1.8126 1.0449 0.0000
H6 0.7378 -1.6628 0.8777   -1.7501 -0.4961 0.8777
H7 0.7378 -1.6628 -0.8777   -1.7501 -0.4961 -0.8777
H8 1.2754 1.5230 0.0000   0.3553 1.9545 0.0000
H9 -1.8233 0.5458 0.0000   1.5856 -1.0528 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4981 1.2680 1.3541 2.1412 2.1291 2.1291 1.8879 1.8699
C2 1.4981 2.5023 2.3549 1.0854 1.0887 1.0887 2.5934 3.1769
N3 1.2680 2.5023 2.2647 2.6904 3.1904 3.1904 1.0132 2.2531
O4 1.3541 2.3549 2.2647 3.2902 2.6193 2.6193 3.1306 0.9665
H5 2.1412 1.0854 2.6904 3.2902 1.7745 1.7745 2.3510 3.9935
H6 2.1291 1.0887 3.1904 2.6193 1.7745 1.7554 3.3479 3.4939
H7 2.1291 1.0887 3.1904 2.6193 1.7745 1.7554 3.3479 3.4939
H8 1.8879 2.5934 1.0132 3.1306 2.3510 3.3479 3.3479 3.2492
H9 1.8699 3.1769 2.2531 0.9665 3.9935 3.4939 3.4939 3.2492
Maximum atom distance is 3.9935Å 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 129.357 C2 C1 O4 111.209
N3 C1 O4 119.434
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.947 C1 C2 H6 109.774
C1 C2 H7 109.774 C1 N3 H8 111.209
C1 O4 H9 106.160 H5 C2 H6 109.414
H5 C2 H7 109.414 H6 C2 H7 107.450

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