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

HF/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0011 -1.3037 0.0000   -1.3037 0.0000 -0.0012
N2 -0.0119 0.1772 0.0000   0.1773 0.0000 -0.0116
H3 1.0391 -1.6014 0.0000   -1.6032 0.0000 1.0363
H4 -0.4895 -1.6399 0.8963   -1.6390 0.8963 -0.4924
H5 -0.4895 -1.6399 -0.8963   -1.6390 -0.8963 -0.4924
O6 0.0011 0.7164 -1.0550   0.7164 -1.0550 0.0023
O7 0.0011 0.7164 1.0550   0.7164 1.0550 0.0023
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.4810 1.0799 1.0757 1.0757 2.2790 2.2790
N2 1.4810 2.0660 2.0817 2.0817 1.1849 1.1849
H3 1.0799 2.0660 1.7725 1.7725 2.7501 2.7501
H4 1.0757 2.0817 1.7725 1.7927 3.0985 2.4121
H5 1.0757 2.0817 1.7725 1.7927 2.4121 3.0985
O6 2.2790 1.1849 2.7501 3.0985 2.4121 2.1100
O7 2.2790 1.1849 2.7501 2.4121 3.0985 2.1100
Maximum atom distance is 3.0985Å 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 117.062 C1 N2 O7 117.062
O6 N2 O7 125.844
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 106.502 N2 C1 H4 107.970
N2 C1 H5 107.970 H3 C1 H4 110.624
H3 C1 H5 110.624 H4 C1 H5 112.874

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