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

B2PLYP/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0216 -1.3155 0.0000   0.0000 0.0216 -1.3155
N2 -0.0952 0.1775 0.0000   -0.0002 -0.0952 0.1775
H3 1.0817 -1.5523 0.0000   0.0020 1.0817 -1.5523
H4 -0.4450 -1.6908 0.9016   0.9008 -0.4466 -1.6908
H5 -0.4450 -1.6908 -0.9016   -0.9024 -0.4434 -1.6908
O6 0.0216 0.7240 -1.0814   -1.0813 0.0235 0.7240
O7 0.0216 0.7240 1.0814   1.0814 0.0196 0.7240
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.4976 1.0863 1.0823 1.0823 2.3085 2.3085
N2 1.4976 2.0922 2.1038 2.1038 1.2172 1.2172
H3 1.0863 2.0922 1.7785 1.7785 2.7340 2.7340
H4 1.0823 2.1038 1.7785 1.8032 3.1593 2.4660
H5 1.0823 2.1038 1.7785 1.8032 2.4660 3.1593
O6 2.3085 1.2172 2.7340 3.1593 2.4660 2.1628
O7 2.3085 1.2172 2.7340 2.4660 3.1593 2.1628
Maximum atom distance is 3.1593Å 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 116.110 C1 N2 O7 116.110
O6 N2 O7 125.346
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 107.060 N2 C1 H4 108.186
N2 C1 H5 108.186 H3 C1 H4 110.189
H3 C1 H5 110.189 H4 C1 H5 112.823

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