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Geometry for (acetonitrile anion) 2E C3V

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

HF/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.1758   -1.1758 0.0000 0.0000
C2 0.0000 0.0000 0.2916   0.2916 0.0000 0.0000
N3 0.0000 0.0000 1.4197   1.4197 0.0000 0.0000
H4 0.0000 1.0158 -1.5443   -1.5443 0.9086 -0.4543
H5 0.8797 -0.5079 -1.5443   -1.5443 -0.0609 1.0140
H6 -0.8797 -0.5079 -1.5443   -1.5443 -0.8477 -0.5597
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6
C1 1.4674 2.5955 1.0806 1.0806 1.0806
C2 1.4674 1.1282 2.0982 2.0982 2.0982
N3 2.5955 1.1282 3.1333 3.1333 3.1333
H4 1.0806 2.0982 3.1333 1.7594 1.7594
H5 1.0806 2.0982 3.1333 1.7594 1.7594
H6 1.0806 2.0982 3.1333 1.7594 1.7594
Maximum atom distance is 3.1333Å between atoms N3 and H4.
picture of acetonitrile anion
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 109.938 C2 C1 H5 109.938
C2 C1 H6 109.938 H4 C1 H5 109.001
H4 C1 H6 109.001 H5 C1 H6 109.000

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