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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

MP2/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0020 -1.3197 0.0000   -1.3197 0.0000 -0.0002
N2 -0.0144 0.1713 0.0000   0.1713 0.0000 -0.0141
H3 1.0480 -1.6265 0.0000   -1.6282 0.0000 1.0453
H4 -0.4960 -1.6594 0.9047   -1.6585 0.9047 -0.4987
H5 -0.4960 -1.6594 -0.9047   -1.6585 -0.9047 -0.4987
O6 0.0020 0.7290 -1.0944   0.7290 -1.0944 0.0032
O7 0.0020 0.7290 1.0944   0.7290 1.0944 0.0032
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.4911 1.0900 1.0871 1.0871 2.3227 2.3227
N2 1.4911 2.0882 2.0980 2.0980 1.2284 1.2284
H3 1.0900 2.0882 1.7898 1.7898 2.8000 2.8000
H4 1.0871 2.0980 1.7898 1.8094 3.1542 2.4471
H5 1.0871 2.0980 1.7898 1.8094 2.4471 3.1542
O6 2.3227 1.2284 2.8000 3.1542 2.4471 2.1888
O7 2.3227 1.2284 2.8000 2.4471 3.1542 2.1888
Maximum atom distance is 3.1542Å 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 116.991 C1 N2 O7 116.991
O6 N2 O7 125.970
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 106.975 N2 C1 H4 107.900
N2 C1 H5 107.900 H3 C1 H4 110.589
H3 C1 H5 110.589 H4 C1 H5 112.648

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