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Geometry for CH3NC (methyl isocyanide) 1A1 C3V

1910171554
InChI=1S/C2H3N/c1-3-2/h1H3 INChIKey=ZRKSVHFXTRFQFL-UHFFFAOYSA-N

B3LYP/CEP-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.1360   -1.1360 0.0000 0.0000
N2 0.0000 0.0000 0.3167   0.3167 0.0000 0.0000
C3 0.0000 0.0000 1.5205   1.5205 0.0000 0.0000
H4 0.0000 1.0374 -1.5078   -1.5078 1.0374 0.0000
H5 0.8984 -0.5187 -1.5078   -1.5078 -0.5187 0.8984
H6 -0.8984 -0.5187 -1.5078   -1.5078 -0.5187 -0.8984
Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C1 1.4527 2.6565 1.1020 1.1020 1.1020
N2 1.4527 1.2038 2.0988 2.0988 2.0988
C3 2.6565 1.2038 3.2010 3.2010 3.2010
H4 1.1020 2.0988 3.2010 1.7969 1.7969
H5 1.1020 2.0988 3.2010 1.7969 1.7969
H6 1.1020 2.0988 3.2010 1.7969 1.7969
Maximum atom distance is 3.2010Å between atoms C3 and H4.
picture of methyl isocyanide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H4 109.714 N2 C1 H5 109.714
N2 C1 H6 109.714 H4 C1 H5 109.227
H4 C1 H6 109.227 H5 C1 H6 109.227

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