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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

M06-2X/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0012 -1.3177 0.0000   -1.3177 0.0000 -0.0012
N2 -0.0126 0.1759 0.0000   0.1759 0.0000 -0.0122
H3 1.0489 -1.6144 0.0000   -1.6163 0.0000 1.0460
H4 -0.4935 -1.6522 0.9060   -1.6513 0.9060 -0.4965
H5 -0.4935 -1.6522 -0.9060   -1.6513 -0.9060 -0.4965
O6 0.0012 0.7246 -1.0770   0.7246 -1.0770 0.0025
O7 0.0012 0.7246 1.0770   0.7246 1.0770 0.0025
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.4937 1.0889 1.0851 1.0851 2.3089 2.3089
N2 1.4937 2.0813 2.0962 2.0962 1.2088 1.2088
H3 1.0889 2.0813 1.7892 1.7892 2.7800 2.7800
H4 1.0851 2.0962 1.7892 1.8120 3.1347 2.4338
H5 1.0851 2.0962 1.7892 1.8120 2.4338 3.1347
O6 2.3089 1.2088 2.7800 3.1347 2.4338 2.1539
O7 2.3089 1.2088 2.7800 2.4338 3.1347 2.1539
Maximum atom distance is 3.1347Å 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 116.989 C1 N2 O7 116.989
O6 N2 O7 125.988
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 106.336 N2 C1 H4 107.702
N2 C1 H5 107.702 H3 C1 H4 110.770
H3 C1 H5 110.770 H4 C1 H5 113.225

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