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

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

CISD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0004 -1.3033 0.0000   -1.3033 0.0000 -0.0018
N2 -0.0095 0.1735 0.0000   0.1735 0.0000 -0.0092
H3 1.0364 -1.6051 0.0000   -1.6069 0.0000 1.0336
H4 -0.4895 -1.6389 0.8965   -1.6381 0.8965 -0.4923
H5 -0.4895 -1.6389 -0.8965   -1.6381 -0.8965 -0.4923
O6 0.0004 0.7180 -1.0671   0.7180 -1.0671 0.0017
O7 0.0004 0.7180 1.0671   0.7180 1.0671 0.0017
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.4768 1.0790 1.0753 1.0753 2.2857 2.2857
N2 1.4768 2.0633 2.0782 2.0782 1.1980 1.1980
H3 1.0790 2.0633 1.7701 1.7701 2.7584 2.7584
H4 1.0753 2.0782 1.7701 1.7929 3.1066 2.4134
H5 1.0753 2.0782 1.7701 1.7929 2.4134 3.1066
O6 2.2857 1.1980 2.7584 3.1066 2.4134 2.1342
O7 2.2857 1.1980 2.7584 2.4134 3.1066 2.1342
Maximum atom distance is 3.1066Å 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 117.029 C1 N2 O7 117.029
O6 N2 O7 125.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 106.627 N2 C1 H4 108.004
N2 C1 H5 108.004 H3 C1 H4 110.493
H3 C1 H5 110.493 H4 C1 H5 112.955

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