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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

MP2=FULL/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 0.5211   0.0000 0.0000 0.5211
H2 0.0000 0.0000 1.6193   0.0000 0.0000 1.6193
C3 0.0000 1.3991 0.0639   1.2514 0.6257 0.0639
C4 1.2117 -0.6995 0.0639   -1.1676 0.7709 0.0639
C5 -1.2117 -0.6995 0.0639   -0.0838 -1.3966 0.0639
N6 0.0000 2.5209 -0.2807   2.2548 1.1274 -0.2807
N7 2.1832 -1.2604 -0.2807   -2.1037 1.3890 -0.2807
N8 -2.1832 -1.2604 -0.2807   -0.1511 -2.5164 -0.2807
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0982 1.4719 1.4719 1.4719 2.6454 2.6454 2.6454
H2 1.0982 2.0921 2.0921 2.0921 3.1567 3.1567 3.1567
C3 1.4719 2.0921 2.4233 2.4233 1.1735 3.4581 3.4581
C4 1.4719 2.0921 2.4233 2.4233 3.4581 1.1735 3.4581
C5 1.4719 2.0921 2.4233 2.4233 3.4581 3.4581 1.1735
N6 2.6454 3.1567 1.1735 3.4581 3.4581 4.3663 4.3663
N7 2.6454 3.1567 3.4581 1.1735 3.4581 4.3663 4.3663
N8 2.6454 3.1567 3.4581 3.4581 1.1735 4.3663 4.3663
Maximum atom distance is 4.3663Å 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 178.976 C1 C4 N7 178.976
C1 C5 N8 178.976 C3 C1 C4 110.807
C3 C1 C5 110.807 C4 C1 C5 110.808
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.099 H2 C1 C4 108.099
H2 C1 C5 108.099

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