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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

PBEPBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0005 -1.3337 0.0000   0.0000 0.0005 -1.3337
N2 -0.0108 0.1724 0.0000   -0.0000 -0.0108 0.1724
H3 1.0571 -1.6391 0.0000   0.0021 1.0571 -1.6391
H4 -0.4962 -1.6797 0.9138   0.9128 -0.4980 -1.6797
H5 -0.4962 -1.6797 -0.9138   -0.9148 -0.4944 -1.6797
O6 0.0005 0.7371 -1.1022   -1.1022 0.0027 0.7371
O7 0.0005 0.7371 1.1022   1.1022 -0.0017 0.7371
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.5062 1.0998 1.0961 1.0961 2.3459 2.3459
N2 1.5062 2.1028 2.1216 2.1216 1.2386 1.2386
H3 1.0998 2.1028 1.8026 1.8026 2.8245 2.8245
H4 1.0961 2.1216 1.8026 1.8277 3.1863 2.4746
H5 1.0961 2.1216 1.8026 1.8277 2.4746 3.1863
O6 2.3459 1.2386 2.8245 3.1863 2.4746 2.2045
O7 2.3459 1.2386 2.8245 2.4746 3.1863 2.2045
Maximum atom distance is 3.1863Å 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 117.122 C1 N2 O7 117.122
O6 N2 O7 125.733
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 106.548 N2 C1 H4 108.195
N2 C1 H5 108.195 H3 C1 H4 110.346
H3 C1 H5 110.346 H4 C1 H5 112.959

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