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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

B2PLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0222 -1.3134 0.0000   0.0000 0.0222 -1.3134
N2 -0.0975 0.1789 0.0000   -0.0002 -0.0975 0.1789
H3 1.0820 -1.5512 0.0000   0.0021 1.0820 -1.5512
H4 -0.4441 -1.6894 0.9011   0.9003 -0.4458 -1.6894
H5 -0.4441 -1.6894 -0.9011   -0.9020 -0.4424 -1.6894
O6 0.0222 0.7224 -1.0819   -1.0819 0.0243 0.7224
O7 0.0222 0.7224 1.0819   1.0819 0.0202 0.7224
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.4972 1.0861 1.0821 1.0821 2.3054 2.3054
N2 1.4972 2.0939 2.1031 2.1031 1.2166 1.2166
H3 1.0861 2.0939 1.7777 1.7777 2.7318 2.7318
H4 1.0821 2.1031 1.7777 1.8023 3.1570 2.4631
H5 1.0821 2.1031 1.7777 1.8023 2.4631 3.1570
O6 2.3054 1.2166 2.7318 3.1570 2.4631 2.1638
O7 2.3054 1.2166 2.7318 2.4631 3.1570 2.1638
Maximum atom distance is 3.1570Å 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 115.936 C1 N2 O7 115.936
O6 N2 O7 125.562
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 107.231 N2 C1 H4 108.172
N2 C1 H5 108.172 H3 C1 H4 110.149
H3 C1 H5 110.149 H4 C1 H5 112.773

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