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Geometry for CH3CN (Acetonitrile) 1A1 C3V

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

MP4/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.1873   -1.1873 0.0000 0.0000
C2 0.0000 0.0000 0.2776   0.2776 0.0000 0.0000
N3 0.0000 0.0000 1.4473   1.4473 0.0000 0.0000
H4 0.0000 1.0247 -1.5574   -1.5574 0.9721 -0.3240
H5 0.8874 -0.5124 -1.5574   -1.5574 -0.2054 1.0039
H6 -0.8874 -0.5124 -1.5574   -1.5574 -0.7667 -0.6799
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C1 1.4649 2.6346 1.0895 1.0895 1.0895
C2 1.4649 1.1697 2.1017 2.1017 2.1017
N3 2.6346 1.1697 3.1746 3.1746 3.1746
H4 1.0895 2.1017 3.1746 1.7749 1.7749
H5 1.0895 2.1017 3.1746 1.7749 1.7749
H6 1.0895 2.1017 3.1746 1.7749 1.7749
Maximum atom distance is 3.1746Å between atoms N3 and H5.
picture of Acetonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H4 109.857 C2 C1 H5 109.857
C2 C1 H6 109.857 H4 C1 H5 109.083
H4 C1 H6 109.083 H5 C1 H6 109.083

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