return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3NC (methyl isocyanide) 1A1 C3V

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

MP3/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.1124   -1.1124 -0.0000 0.0000
N2 0.0000 0.0000 0.3124   0.3124 0.0000 0.0000
C3 0.0000 0.0000 1.4861   1.4861 0.0000 0.0000
H4 0.0000 1.0234 -1.4764   -1.4764 -1.0234 0.0000
H5 0.8863 -0.5117 -1.4764   -1.4764 0.5117 -0.8863
H6 -0.8863 -0.5117 -1.4764   -1.4764 0.5117 0.8863
Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C1 1.4248 2.5984 1.0862 1.0862 1.0862
N2 1.4248 1.1737 2.0608 2.0608 2.0608
C3 2.5984 1.1737 3.1342 3.1342 3.1342
H4 1.0862 2.0608 3.1342 1.7726 1.7726
H5 1.0862 2.0608 3.1342 1.7726 1.7726
H6 1.0862 2.0608 3.1342 1.7726 1.7726
Maximum atom distance is 3.1342Å 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 109.578 N2 C1 H5 109.578
N2 C1 H6 109.578 H4 C1 H5 109.364
H4 C1 H6 109.364 H5 C1 H6 109.364

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