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 CH2NOH (formaldoxime) 1A' CS

1910171554
InChI=1S/CH3NO/c1-2-3/h3H,1H2 INChIKey=SQDFHQJTAWCFIB-UHFFFAOYSA-N

MP2=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1349 -0.0371 0.0000   1.1134 -0.2228 0.0000
N2 0.0000 0.5383 0.0000   0.0883 0.5310 0.0000
O3 -1.0286 -0.3998 0.0000   -1.0802 -0.2256 0.0000
H4 1.2349 -1.1126 0.0000   1.0357 -1.3001 0.0000
H5 1.9946 0.6068 0.0000   2.0671 0.2714 0.0000
H6 -1.8101 0.1586 0.0000   -1.7595 0.4534 0.0000
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.2724 2.1936 1.0801 1.0741 2.9514
N2 1.2724 1.3922 2.0617 1.9958 1.8495
O3 2.1936 1.3922 2.3731 3.1864 0.9605
H4 1.0801 2.0617 2.3731 1.8797 3.2997
H5 1.0741 1.9958 3.1864 1.8797 3.8310
H6 2.9514 1.8495 0.9605 3.2997 3.8310
Maximum atom distance is 3.8310Å between atoms H5 and H6.
picture of formaldoxime
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 O3 110.745
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 122.205 N2 C1 H5 116.280
N2 O3 H6 102.085 H4 C1 H5 121.515

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