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

PBEPBE/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1628 0.0049 0.0000   1.1366 -0.2453 0.0000
N2 0.0000 0.5780 0.0000   0.1243 0.5645 0.0000
O3 -1.0554 -0.4720 0.0000   -1.1322 -0.2340 0.0000
H4 1.3072 -1.0816 0.0000   1.0440 -1.3374 0.0000
H5 2.0331 0.6651 0.0000   2.1286 0.2123 0.0000
H6 -1.8740 0.1174 0.0000   -1.8049 0.5176 0.0000
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.2964 2.2688 1.0960 1.0924 3.0388
N2 1.2964 1.4887 2.1126 2.0350 1.9298
O3 2.2688 1.4887 2.4399 3.2912 1.0087
H4 1.0960 2.1126 2.4399 1.8915 3.3996
H5 1.0924 2.0350 3.2912 1.8915 3.9453
H6 3.0388 1.9298 1.0087 3.3996 3.9453
Maximum atom distance is 3.9453Å 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 108.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 123.812 N2 C1 H5 116.576
N2 O3 H6 99.392 H4 C1 H5 119.612

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