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Geometry for CH3ONO (Methyl nitrite) 1A' CS cis

1910171554
InChI=1S/CH3NO2/c1-4-2-3/h1H3 INChIKey=BLLFVUPNHCTMSV-UHFFFAOYSA-N

MP2/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.3166 0.3205 0.0000   1.2586 -0.5020 0.0000
O2 0.0000 0.8938 0.0000   0.5180 0.7283 0.0000
H3 1.9802 1.1775 0.0000   2.2962 -0.1882 0.0000
H4 1.4737 -0.2896 0.8885   1.0331 -1.0902 0.8885
H5 1.4737 -0.2896 -0.8885   1.0331 -1.0902 -0.8885
N6 -1.0450 -0.0372 0.0000   -0.8732 0.5754 0.0000
O7 -0.6890 -1.1763 0.0000   -1.2433 -0.5592 0.0000
Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 N6 O7
C1 1.4360 1.0840 1.0892 1.0892 2.3885 2.5025
O2 1.4360 2.0005 2.0884 2.0884 1.3996 2.1817
H3 1.0840 2.0005 1.7885 1.7885 3.2600 3.5589
H4 1.0892 2.0884 1.7885 1.7771 2.6828 2.5006
H5 1.0892 2.0884 1.7885 1.7771 2.6828 2.5006
N6 2.3885 1.3996 3.2600 2.6828 2.6828 1.1934
O7 2.5025 2.1817 3.5589 2.5006 2.5006 1.1934
Maximum atom distance is 3.5589Å between atoms H3 and O7.
picture of Methyl nitrite
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 N6 114.773 O2 N6 O7 114.340
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H3 104.221 O2 C1 H4 110.847
O2 C1 H5 110.847 H3 C1 H4 110.764
H3 C1 H5 110.764 H4 C1 H5 109.328

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