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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

MP3=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0018 -1.3144 0.0000   0.0000 0.0018 -1.3144
N2 -0.0136 0.1686 0.0000   -0.0000 -0.0136 0.1686
H3 1.0482 -1.6224 0.0000   0.0018 1.0482 -1.6224
H4 -0.4964 -1.6518 0.9054   0.9046 -0.4980 -1.6518
H5 -0.4964 -1.6518 -0.9054   -0.9063 -0.4948 -1.6518
O6 0.0018 0.7270 -1.0859   -1.0859 0.0037 0.7270
O7 0.0018 0.7270 1.0859   1.0859 -0.0001 0.7270
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.4831 1.0908 1.0872 1.0872 2.3122 2.3122
N2 1.4831 2.0821 2.0897 2.0897 1.2211 1.2211
H3 1.0908 2.0821 1.7907 1.7907 2.7917 2.7917
H4 1.0872 2.0897 1.7907 1.8109 3.1420 2.4371
H5 1.0872 2.0897 1.7907 1.8109 2.4371 3.1420
O6 2.3122 1.2211 2.7917 3.1420 2.4371 2.1718
O7 2.3122 1.2211 2.7917 2.4371 3.1420 2.1718
Maximum atom distance is 3.1420Å 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 117.199 C1 N2 O7 117.199
O6 N2 O7 125.560
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 106.998 N2 C1 H4 107.794
N2 C1 H5 107.794 H3 C1 H4 110.608
H3 C1 H5 110.608 H4 C1 H5 112.788

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