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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

BLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0005 -1.4390 0.0000   0.0000 0.0005 -1.4390
N2 -0.0040 0.1893 0.0000   -0.0000 -0.0040 0.1893
H3 1.0605 -1.7709 0.0000   0.0020 1.0605 -1.7709
H4 -0.5217 -1.7748 0.9197   0.9187 -0.5234 -1.7748
H5 -0.5217 -1.7748 -0.9197   -0.9206 -0.5200 -1.7748
O6 0.0005 0.7893 -1.1962   -1.1962 0.0027 0.7893
O7 0.0005 0.7893 1.1962   1.1962 -0.0018 0.7893
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.6283 1.1108 1.1096 1.1096 2.5291 2.5291
N2 1.6283 2.2306 2.2297 2.2297 1.3382 1.3382
H3 1.1108 2.2306 1.8301 1.8301 3.0181 3.0181
H4 1.1096 2.2297 1.8301 1.8393 3.3652 2.6314
H5 1.1096 2.2297 1.8301 1.8393 2.6314 3.3652
O6 2.5291 1.3382 3.0181 3.3652 2.6314 2.3924
O7 2.5291 1.3382 3.0181 2.6314 3.3652 2.3924
Maximum atom distance is 3.3652Å 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 116.637 C1 N2 O7 116.637
O6 N2 O7 126.722
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 107.545 N2 C1 H4 107.541
N2 C1 H5 107.541 H3 C1 H4 111.016
H3 C1 H5 111.016 H4 C1 H5 111.954

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