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Geometry for CH3CN (Acetonitrile) 1A1 C3V

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

MP2/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.1827   -1.1827 0.0000 0.0000
C2 0.0000 0.0000 0.2750   0.2750 0.0000 0.0000
N3 0.0000 0.0000 1.4439   1.4439 0.0000 0.0000
H4 0.0000 1.0229 -1.5536   -1.5536 0.2481 0.9923
H5 0.8858 -0.5114 -1.5536   -1.5536 0.7353 -0.7110
H6 -0.8858 -0.5114 -1.5536   -1.5536 -0.9834 -0.2813
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C1 1.4577 2.6266 1.0880 1.0880 1.0880
C2 1.4577 1.1689 2.0952 2.0952 2.0952
N3 2.6266 1.1689 3.1672 3.1672 3.1672
H4 1.0880 2.0952 3.1672 1.7717 1.7717
H5 1.0880 2.0952 3.1672 1.7717 1.7717
H6 1.0880 2.0952 3.1672 1.7717 1.7717
Maximum atom distance is 3.1672Å between atoms N3 and H4.
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 109.929 C2 C1 H5 109.929
C2 C1 H6 109.929 H4 C1 H5 109.009
H4 C1 H6 109.009 H5 C1 H6 109.009

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