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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/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5370   0.0000 0.0000 0.5370
H2 0.0000 0.0000 1.6366   0.0000 0.0000 1.6366
C3 0.0000 1.3995 0.0698   0.0000 1.3995 0.0698
C4 1.2120 -0.6997 0.0698   1.2120 -0.6997 0.0698
C5 -1.2120 -0.6997 0.0698   -1.2120 -0.6997 0.0698
N6 0.0000 2.5134 -0.2912   0.0000 2.5134 -0.2912
N7 2.1767 -1.2567 -0.2912   2.1767 -1.2567 -0.2912
N8 -2.1767 -1.2567 -0.2912   -2.1767 -1.2567 -0.2912
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0996 1.4754 1.4754 1.4754 2.6463 2.6463 2.6463
H2 1.0996 2.1008 2.1008 2.1008 3.1676 3.1676 3.1676
C3 1.4754 2.1008 2.4239 2.4239 1.1710 3.4530 3.4530
C4 1.4754 2.1008 2.4239 2.4239 3.4530 1.1710 3.4530
C5 1.4754 2.1008 2.4239 2.4239 3.4530 3.4530 1.1710
N6 2.6463 3.1676 1.1710 3.4530 3.4530 4.3534 4.3534
N7 2.6463 3.1676 3.4530 1.1710 3.4530 4.3534 4.3534
N8 2.6463 3.1676 3.4530 3.4530 1.1710 4.3534 4.3534
Maximum atom distance is 4.3534Å 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 179.500 C1 C4 N7 179.500
C1 C5 N8 179.500 C3 C1 C4 110.464
C3 C1 C5 110.464 C4 C1 C5 110.464
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.459 H2 C1 C4 108.459
H2 C1 C5 108.459

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