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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/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5086   0.0000 -0.0000 0.5086
H2 0.0000 0.0000 1.6055   0.0000 -0.0000 1.6055
C3 0.0000 1.4038 0.0596   0.0000 1.4038 0.0596
C4 1.2157 -0.7019 0.0596   1.2157 -0.7019 0.0596
C5 -1.2157 -0.7019 0.0596   -1.2157 -0.7019 0.0596
N6 0.0000 2.5141 -0.2728   0.0000 2.5141 -0.2728
N7 2.1773 -1.2570 -0.2728   2.1773 -1.2570 -0.2728
N8 -2.1773 -1.2570 -0.2728   -2.1773 -1.2570 -0.2728
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0969 1.4739 1.4739 1.4739 2.6327 2.6327 2.6327
H2 1.0969 2.0882 2.0882 2.0882 3.1383 3.1383 3.1383
C3 1.4739 2.0882 2.4315 2.4315 1.1589 3.4541 3.4541
C4 1.4739 2.0882 2.4315 2.4315 3.4541 1.1589 3.4541
C5 1.4739 2.0882 2.4315 2.4315 3.4541 3.4541 1.1589
N6 2.6327 3.1383 1.1589 3.4541 3.4541 4.3545 4.3545
N7 2.6327 3.1383 3.4541 1.1589 3.4541 4.3545 4.3545
N8 2.6327 3.1383 3.4541 3.4541 1.1589 4.3545 4.3545
Maximum atom distance is 4.3545Å 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 178.928 C1 C4 N7 178.928
C1 C5 N8 178.928 C3 C1 C4 111.147
C3 C1 C5 111.147 C4 C1 C5 111.147
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.739 H2 C1 C4 107.739
H2 C1 C5 107.739

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