return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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=FULL/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 0.5036   0.0000 0.0000 0.5036
H2 0.0000 0.0000 1.5969   0.0000 0.0000 1.5969
C3 0.0000 1.4003 0.0576   -0.7525 1.1809 0.0576
C4 1.2127 -0.7001 0.0576   1.3990 0.0612 0.0576
C5 -1.2127 -0.7001 0.0576   -0.6465 -1.2421 0.0576
N6 0.0000 2.5080 -0.2693   -1.3478 2.1151 -0.2693
N7 2.1720 -1.2540 -0.2693   2.5057 0.1097 -0.2693
N8 -2.1720 -1.2540 -0.2693   -1.1579 -2.2248 -0.2693
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0933 1.4696 1.4696 1.4696 2.6244 2.6244 2.6244
H2 1.0933 2.0809 2.0809 2.0809 3.1262 3.1262 3.1262
C3 1.4696 2.0809 2.4254 2.4254 1.1550 3.4453 3.4453
C4 1.4696 2.0809 2.4254 2.4254 3.4453 1.1550 3.4453
C5 1.4696 2.0809 2.4254 2.4254 3.4453 3.4453 1.1550
N6 2.6244 3.1262 1.1550 3.4453 3.4453 4.3441 4.3441
N7 2.6244 3.1262 3.4453 1.1550 3.4453 4.3441 4.3441
N8 2.6244 3.1262 3.4453 3.4453 1.1550 4.3441 4.3441
Maximum atom distance is 4.3441Å 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 178.771 C1 C4 N7 178.771
C1 C5 N8 178.771 C3 C1 C4 111.213
C3 C1 C5 111.213 C4 C1 C5 111.213
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.668 H2 C1 C4 107.668
H2 C1 C5 107.668

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