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Geometry for CH(CN)3 (tricyanomethane) 1A1 C3V

1910171554
nChI=1S/C4HN3/c5-1-4(2-6)3-7/h4H INChIKey=HFWIMJHBCIGYFH-UHFFFAOYSA-N

PBEPBE/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5085   0.0000 0.0000 0.5085
H2 0.0000 0.0000 1.6190   0.0000 0.0000 1.6190
C3 0.0000 1.4108 0.0607   -0.3284 1.3720 0.0607
C4 1.2218 -0.7054 0.0607   1.3524 -0.4016 0.0607
C5 -1.2218 -0.7054 0.0607   -1.0240 -0.9704 0.0607
N6 0.0000 2.5331 -0.2744   -0.5897 2.4636 -0.2744
N7 2.1938 -1.2666 -0.2744   2.4284 -0.7211 -0.2744
N8 -2.1938 -1.2666 -0.2744   -1.8386 -1.7425 -0.2744
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1105 1.4802 1.4802 1.4802 2.6514 2.6514 2.6514
H2 1.1105 2.1021 2.1021 2.1021 3.1626 3.1626 3.1626
C3 1.4802 2.1021 2.4435 2.4435 1.1713 3.4775 3.4775
C4 1.4802 2.1021 2.4435 2.4435 3.4775 1.1713 3.4775
C5 1.4802 2.1021 2.4435 2.4435 3.4775 3.4775 1.1713
N6 2.6514 3.1626 1.1713 3.4775 3.4775 4.3875 4.3875
N7 2.6514 3.1626 3.4775 1.1713 3.4775 4.3875 4.3875
N8 2.6514 3.1626 3.4775 3.4775 1.1713 4.3875 4.3875
Maximum atom distance is 4.3875Å between atoms N7 and N8.
picture of tricyanomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 N6 179.011 C1 C4 N7 179.011
C1 C5 N8 179.011 C3 C1 C4 111.264
C3 C1 C5 111.264 C4 C1 C5 111.264
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.612 H2 C1 C4 107.612
H2 C1 C5 107.612

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