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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/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1319 0.0000   0.0929 -0.0936 0.0000
C2 0.9226 -1.0513 0.0000   -1.3954 0.0962 0.0000
N3 0.2796 1.3661 0.0000   0.7639 -1.1666 0.0000
O4 -1.2967 -0.2564 0.0000   0.7397 1.0954 0.0000
H5 1.9625 -0.7361 0.0000   -1.9114 -0.8601 0.0000
H6 0.7334 -1.6698 0.8779   -1.6968 0.6685 0.8779
H7 0.7334 -1.6698 -0.8779   -1.6968 0.6685 -0.8779
H8 1.2810 1.5289 0.0000   0.1679 -1.9875 0.0000
H9 -1.8294 0.5512 0.0000   1.6867 0.8976 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.5003 1.2655 1.3536 2.1459 2.1342 2.1342 1.8954 1.8769
C2 1.5003 2.5014 2.3573 1.0867 1.0905 1.0905 2.6050 3.1846
N3 1.2655 2.5014 2.2621 2.6928 3.1927 3.1927 1.0145 2.2610
O4 1.3536 2.3573 2.2621 3.2943 2.6248 2.6248 3.1355 0.9675
H5 2.1459 1.0867 2.6928 3.2943 1.7757 1.7757 2.3653 4.0045
H6 2.1342 1.0905 3.1927 2.6248 1.7757 1.7559 3.3619 3.5031
H7 2.1342 1.0905 3.1927 2.6248 1.7757 1.7559 3.3619 3.5031
H8 1.8954 2.6050 1.0145 3.1355 2.3653 3.3619 3.3619 3.2604
H9 1.8769 3.1846 2.2610 0.9675 4.0045 3.5031 3.5031 3.2604
Maximum atom distance is 4.0045Å 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 129.291 C2 C1 O4 111.275
N3 C1 O4 119.434
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.083 C1 C2 H6 109.914
C1 C2 H7 109.914 C1 N3 H8 112.000
C1 O4 H9 106.743 H5 C2 H6 109.301
H5 C2 H7 109.301 H6 C2 H7 107.243

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