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 HOCHNH (hydroxymethylimine) 1A' CS OH down

1910171554
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) INChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4240 0.0000   0.0743 0.4174 0.0000
O2 -1.1249 -0.3441 0.0000   -1.1678 -0.1415 0.0000
N3 1.1709 -0.0928 0.0000   1.1365 -0.2967 0.0000
H4 -0.2807 1.4892 0.0000   -0.0153 1.5154 0.0000
H5 -0.8046 -1.2755 0.0000   -1.0158 -1.1147 0.0000
H6 1.8884 0.6447 0.0000   1.9722 0.3036 0.0000
Atom - Atom Distances (Å)
  C1 O2 N3 H4 H5 H6
C1 1.3621 1.2799 1.1016 1.8804 1.9013
O2 1.3621 2.3096 2.0183 0.9850 3.1714
N3 1.2799 2.3096 2.1471 2.3025 1.0290
H4 1.1016 2.0183 2.1471 2.8139 2.3278
H5 1.8804 0.9850 2.3025 2.8139 3.3075
H6 1.9013 3.1714 1.0290 2.3278 3.3075
Maximum atom distance is 3.3075Å between atoms H5 and H6.
picture of hydroxymethylimine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 N3 121.861
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H5 105.347 C1 N3 H6 110.394
O2 C1 H4 109.558 N3 C1 H4 128.581

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