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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=

CCSD=FULL/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1321 0.0000   0.1018 0.0841 0.0000
C2 0.9043 -1.0610 0.0000   -1.3939 0.0220 0.0000
N3 0.3014 1.3593 0.0000   0.8565 1.0978 0.0000
O4 -1.2983 -0.2377 0.0000   0.6432 -1.1525 0.0000
H5 1.9449 -0.7560 0.0000   -1.8212 1.0187 0.0000
H6 0.7039 -1.6701 0.8778   -1.7361 -0.5203 0.8778
H7 0.7039 -1.6701 -0.8778   -1.7361 -0.5203 -0.8778
H8 1.3054 1.4775 0.0000   0.3084 1.9473 0.0000
H9 -1.8075 0.5784 0.0000   1.5967 -1.0257 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4971 1.2638 1.3499 2.1381 2.1245 2.1245 1.8746 1.8618
C2 1.4971 2.4943 2.3515 1.0843 1.0870 1.0870 2.5700 3.1689
N3 1.2638 2.4943 2.2604 2.6788 3.1796 3.1796 1.0110 2.2488
O4 1.3499 2.3515 2.2604 3.2843 2.6136 2.6136 3.1178 0.9620
H5 2.1381 1.0843 2.6788 3.2843 1.7738 1.7738 2.3233 3.9827
H6 2.1245 1.0870 3.1796 2.6136 1.7738 1.7555 3.3226 3.4833
H7 2.1245 1.0870 3.1796 2.6136 1.7738 1.7555 3.3226 3.4833
H8 1.8746 2.5700 1.0110 3.1178 2.3233 3.3226 3.3226 3.2401
H9 1.8618 3.1689 2.2488 0.9620 3.9827 3.4833 3.4833 3.2401
Maximum atom distance is 3.9827Å 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 129.042 C2 C1 O4 111.266
N3 C1 O4 119.692
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.828 C1 C2 H6 109.580
C1 C2 H7 109.580 C1 N3 H8 110.506
C1 O4 H9 106.067 H5 C2 H6 109.547
H5 C2 H7 109.547 H6 C2 H7 107.700

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