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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

B2PLYP=FULLultrafine/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 0.5009   0.0000 0.0000 0.5009
H2 0.0000 0.0000 1.5946   0.0000 0.0000 1.5946
C3 0.0000 1.4001 0.0573   1.1201 0.8401 0.0573
C4 1.2125 -0.7000 0.0573   -1.2875 0.5500 0.0573
C5 -1.2125 -0.7000 0.0573   0.1675 -1.3900 0.0573
N6 0.0000 2.5077 -0.2682   2.0061 1.5046 -0.2682
N7 2.1717 -1.2538 -0.2682   -2.3061 0.9851 -0.2682
N8 -2.1717 -1.2538 -0.2682   0.3000 -2.4897 -0.2682
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0937 1.4687 1.4687 1.4687 2.6229 2.6229 2.6229
H2 1.0937 2.0793 2.0793 2.0793 3.1238 3.1238 3.1238
C3 1.4687 2.0793 2.4250 2.4250 1.1544 3.4446 3.4446
C4 1.4687 2.0793 2.4250 2.4250 3.4446 1.1544 3.4446
C5 1.4687 2.0793 2.4250 2.4250 3.4446 3.4446 1.1544
N6 2.6229 3.1238 1.1544 3.4446 3.4446 4.3434 4.3434
N7 2.6229 3.1238 3.4446 1.1544 3.4446 4.3434 4.3434
N8 2.6229 3.1238 3.4446 3.4446 1.1544 4.3434 4.3434
Maximum atom distance is 4.3434Å 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 178.793 C1 C4 N7 178.793
C1 C5 N8 178.793 C3 C1 C4 111.293
C3 C1 C5 111.293 C4 C1 C5 111.293
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.582 H2 C1 C4 107.582
H2 C1 C5 107.582

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