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 CH3NO (nitrosomethane) 1A' CS

1910171554
InChI=1S/CH3NO/c1-2-3/h1H3 INChIKey=IMHRONYAKYWGCC-UHFFFAOYSA-N

BLYP/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9583 -0.5892 0.0000   1.1143 0.1538 0.0000
N2 0.0000 0.5801 0.0000   -0.2334 -0.5311 0.0000
O3 1.1716 0.2451 0.0000   -1.1712 0.2470 0.0000
H4 -0.4244 -1.5496 0.0000   1.0119 1.2479 0.0000
H5 -1.5995 -0.4683 0.8870   1.6528 -0.2148 0.8870
H6 -1.5995 -0.4683 -0.8870   1.6528 -0.2148 -0.8870
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.5118 2.2875 1.0988 1.1011 1.1011
N2 1.5118 1.2186 2.1715 2.1082 2.1082
O3 2.2875 1.2186 2.4017 2.9958 2.9958
H4 1.0988 2.1715 2.4017 1.8267 1.8267
H5 1.1011 2.1082 2.9958 1.8267 1.7739
H6 1.1011 2.1082 2.9958 1.8267 1.7739
Maximum atom distance is 2.9958Å between atoms O3 and H5.
picture of nitrosomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 O3 113.381
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 111.593 N2 C1 H5 106.515
N2 C1 H6 106.515 H4 C1 H5 112.263
H4 C1 H6 112.263 H5 C1 H6 107.317

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