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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

TPSSh/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 0.5050   0.0000 0.0000 0.5050
H2 0.0000 0.0000 1.6035   0.0000 0.0000 1.6035
C3 0.0000 1.4046 0.0579   0.0000 1.4046 0.0579
C4 1.2164 -0.7023 0.0579   1.2164 -0.7023 0.0579
C5 -1.2164 -0.7023 0.0579   -1.2164 -0.7023 0.0579
N6 0.0000 2.5101 -0.2703   0.0000 2.5101 -0.2703
N7 2.1738 -1.2551 -0.2703   2.1738 -1.2551 -0.2703
N8 -2.1738 -1.2551 -0.2703   -2.1738 -1.2551 -0.2703
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0985 1.4740 1.4740 1.4740 2.6271 2.6271 2.6271
H2 1.0985 2.0885 2.0885 2.0885 3.1324 3.1324 3.1324
C3 1.4740 2.0885 2.4328 2.4328 1.1532 3.4506 3.4506
C4 1.4740 2.0885 2.4328 2.4328 3.4506 1.1532 3.4506
C5 1.4740 2.0885 2.4328 2.4328 3.4506 3.4506 1.1532
N6 2.6271 3.1324 1.1532 3.4506 3.4506 4.3477 4.3477
N7 2.6271 3.1324 3.4506 1.1532 3.4506 4.3477 4.3477
N8 2.6271 3.1324 3.4506 3.4506 1.1532 4.3477 4.3477
Maximum atom distance is 4.3477Å between atoms N6 and N7.
picture of tricyanomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 N6 178.871 C1 C4 N7 178.871
C1 C5 N8 178.871 C3 C1 C4 111.221
C3 C1 C5 111.221 C4 C1 C5 111.221
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.659 H2 C1 C4 107.659
H2 C1 C5 107.659

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