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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

HSEh1PBE/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0025 -1.3325 0.0000   -1.3325 0.0000 0.0002
N2 -0.0153 0.1691 0.0000   0.1692 0.0000 -0.0150
H3 1.0504 -1.6398 0.0000   -1.6417 0.0000 1.0475
H4 -0.4993 -1.6601 0.9070   -1.6592 0.9070 -0.5022
H5 -0.4993 -1.6601 -0.9070   -1.6592 -0.9070 -0.5022
O6 0.0025 0.7357 -1.1341   0.7357 -1.1341 0.0038
O7 0.0025 0.7357 1.1341   0.7357 1.1341 0.0038
Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 O6 O7
C1 1.5017 1.0920 1.0872 1.0872 2.3587 2.3587
N2 1.5017 2.0996 2.0984 2.0984 1.2678 1.2678
H3 1.0920 2.0996 1.7958 1.7958 2.8332 2.8332
H4 1.0872 2.0984 1.7958 1.8141 3.1871 2.4583
H5 1.0872 2.0984 1.7958 1.8141 2.4583 3.1871
O6 2.3587 1.2678 2.8332 3.1871 2.4583 2.2682
O7 2.3587 1.2678 2.8332 2.4583 3.1871 2.2682
Maximum atom distance is 3.1871Å 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 116.529 C1 N2 O7 116.529
O6 N2 O7 126.889
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H3 107.029 N2 C1 H4 107.209
N2 C1 H5 107.209 H3 C1 H4 110.985
H3 C1 H5 110.985 H4 C1 H5 113.091

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