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Geometry for CH3NO2 (Methane, nitro-) 1A' CS Os out of place

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

HF/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0006 -1.3066 0.0000   0.0000 0.0006 -1.3066
N2 -0.0102 0.1741 0.0000   -0.0000 -0.0102 0.1741
H3 1.0397 -1.6038 0.0000   0.0019 1.0397 -1.6038
H4 -0.4903 -1.6406 0.8983   0.8974 -0.4919 -1.6406
H5 -0.4903 -1.6406 -0.8983   -0.8992 -0.4886 -1.6406
O6 0.0006 0.7191 -1.0607   -1.0606 0.0025 0.7191
O7 0.0006 0.7191 1.0607   1.0606 -0.0014 0.7191
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.4808 1.0808 1.0767 1.0767 2.2866 2.2866
N2 1.4808 2.0648 2.0810 2.0810 1.1925 1.1925
H3 1.0808 2.0648 1.7746 1.7746 2.7570 2.7570
H4 1.0767 2.0810 1.7746 1.7965 3.1059 2.4157
H5 1.0767 2.0810 1.7746 1.7965 2.4157 3.1059
O6 2.2866 1.1925 2.7570 3.1059 2.4157 2.1213
O7 2.2866 1.1925 2.7570 2.4157 3.1059 2.1213
Maximum atom distance is 3.1059Å between atoms H4 and O6.
picture of Methane, nitro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 O6 117.191 C1 N2 O7 117.191
O6 N2 O7 125.597
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 106.374 N2 C1 H4 107.868
N2 C1 H5 107.868 H3 C1 H4 110.672
H3 C1 H5 110.672 H4 C1 H5 113.080

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