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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=

TPSSh/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1305 0.0000   0.0986 -0.0855 0.0000
C2 0.9427 -1.0370 0.0000   -0.1663 1.3915 0.0000
N3 0.2523 1.3751 0.0000   1.2044 -0.7099 0.0000
O4 -1.2936 -0.2812 0.0000   -1.0597 -0.7935 0.0000
H5 1.9770 -0.6986 0.0000   0.7668 1.9515 0.0000
H6 0.7637 -1.6580 0.8801   -0.7529 1.6630 0.8801
H7 0.7637 -1.6580 -0.8801   -0.7529 1.6630 -0.8801
H8 1.2541 1.5498 0.0000   1.9925 -0.0673 0.0000
H9 -1.8318 0.5269 0.0000   -0.8015 -1.7294 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.5006 1.2699 1.3575 2.1438 2.1347 2.1347 1.8940 1.8742
C2 1.5006 2.5089 2.3606 1.0882 1.0919 1.0919 2.6054 3.1849
N3 1.2699 2.5089 2.2656 2.6972 3.1994 3.1994 1.0169 2.2501
O4 1.3575 2.3606 2.2656 3.2971 2.6273 2.6273 3.1374 0.9709
H5 2.1438 1.0882 2.6972 3.2971 1.7797 1.7797 2.3617 4.0011
H6 2.1347 1.0919 3.1994 2.6273 1.7797 1.7602 3.3623 3.5050
H7 2.1347 1.0919 3.1994 2.6273 1.7797 1.7602 3.3623 3.5050
H8 1.8940 2.6054 1.0169 3.1374 2.3617 3.3623 3.3623 3.2510
H9 1.8742 3.1849 2.2501 0.9709 4.0011 3.5050 3.5050 3.2510
Maximum atom distance is 4.0011Å 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 129.621 C2 C1 O4 111.266
N3 C1 O4 119.113
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.803 C1 C2 H6 109.849
C1 C2 H7 109.849 C1 N3 H8 111.353
C1 O4 H9 106.013 H5 C2 H6 109.431
H5 C2 H7 109.431 H6 C2 H7 107.409

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