return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3C(OH)=NH (Ethaninidic acid) 1A' CS

1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=

HF/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1335 0.0000   0.0953 0.0935 0.0000
C2 0.9970 -0.9792 0.0000   -1.3972 0.0262 0.0000
N3 0.1825 1.3784 0.0000   0.8563 1.0955 0.0000
O4 -1.2718 -0.3516 0.0000   0.6396 -1.1542 0.0000
H5 2.0085 -0.6000 0.0000   -1.8347 1.0138 0.0000
H6 0.8484 -1.6018 0.8728   -1.7376 -0.5159 0.8728
H7 0.8484 -1.6018 -0.8728   -1.7376 -0.5159 -0.8728
H8 1.1321 1.6952 0.0000   0.4175 1.9952 0.0000
H9 -1.9222 0.3461 0.0000   1.5930 -1.1300 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.4940 1.2582 1.3612 2.1382 2.1196 2.1196 1.9289 1.9339
C2 1.4940 2.4943 2.3541 1.0802 1.0824 1.0824 2.6777 3.2059
N3 1.2582 2.4943 2.2601 2.6923 3.1759 3.1759 1.0011 2.3442
O4 1.3612 2.3541 2.2601 3.2897 2.6115 2.6115 3.1573 0.9538
H5 2.1382 1.0802 2.6923 3.2897 1.7639 1.7639 2.4568 4.0430
H6 2.1196 1.0824 3.1759 2.6115 1.7639 1.7457 3.4223 3.4974
H7 2.1196 1.0824 3.1759 2.6115 1.7639 1.7457 3.4223 3.4974
H8 1.9289 2.6777 1.0011 3.1573 2.4568 3.4223 3.4223 3.3390
H9 1.9339 3.2059 2.3442 0.9538 4.0430 3.4974 3.4974 3.3390
Maximum atom distance is 4.0430Å 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 129.798 C2 C1 O4 110.985
N3 C1 O4 119.217
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.313 C1 C2 H6 109.679
C1 C2 H7 109.679 C1 N3 H8 116.788
C1 O4 H9 112.115 H5 C2 H6 109.298
H5 C2 H7 109.298 H6 C2 H7 107.491

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