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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/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1342 0.0000   0.1041 0.0847 0.0000
C2 0.9375 -1.0419 0.0000   -1.3999 0.0699 0.0000
N3 0.2563 1.3754 0.0000   0.9053 1.0668 0.0000
O4 -1.2916 -0.2768 0.0000   0.6002 -1.1767 0.0000
H5 1.9791 -0.7212 0.0000   -1.8082 1.0803 0.0000
H6 0.7550 -1.6646 0.8793   -1.7678 -0.4647 0.8793
H7 0.7550 -1.6646 -0.8793   -1.7678 -0.4647 -0.8793
H8 1.2568 1.5560 0.0000   0.4141 1.9568 0.0000
H9 -1.8328 0.5272 0.0000   1.5655 -1.0892 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.5041 1.2674 1.3554 2.1560 2.1398 2.1398 1.8976 1.8744
C2 1.5041 2.5115 2.3568 1.0898 1.0928 1.0928 2.6174 3.1838
N3 1.2674 2.5115 2.2641 2.7136 3.2037 3.2037 1.0166 2.2547
O4 1.3554 2.3568 2.2641 3.3007 2.6244 2.6244 3.1390 0.9692
H5 2.1560 1.0898 2.7136 3.3007 1.7781 1.7781 2.3889 4.0111
H6 2.1398 1.0928 3.2037 2.6244 1.7781 1.7585 3.3760 3.5034
H7 2.1398 1.0928 3.2037 2.6244 1.7781 1.7585 3.3760 3.5034
H8 1.8976 2.6174 1.0166 3.1390 2.3889 3.3760 3.3760 3.2563
H9 1.8744 3.1838 2.2547 0.9692 4.0111 3.5034 3.5034 3.2563
Maximum atom distance is 4.0111Å 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 129.771 C2 C1 O4 110.908
N3 C1 O4 119.321
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.445 C1 C2 H6 109.965
C1 C2 H7 109.965 C1 N3 H8 111.898
C1 O4 H9 106.290 H5 C2 H6 109.110
H5 C2 H7 109.110 H6 C2 H7 107.140

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