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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/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5081   0.0000 -0.0000 0.5081
H2 0.0000 0.0000 1.6118   0.0000 -0.0000 1.6118
C3 0.0000 1.4092 0.0583   1.4092 -0.0000 0.0583
C4 1.2204 -0.7046 0.0583   -0.7046 1.2204 0.0583
C5 -1.2204 -0.7046 0.0583   -0.7046 -1.2204 0.0583
N6 0.0000 2.5238 -0.2719   2.5238 0.0000 -0.2719
N7 2.1856 -1.2619 -0.2719   -1.2619 2.1856 -0.2719
N8 -2.1856 -1.2619 -0.2719   -1.2619 -2.1856 -0.2719
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1037 1.4793 1.4793 1.4793 2.6416 2.6416 2.6416
H2 1.1037 2.0975 2.0975 2.0975 3.1492 3.1492 3.1492
C3 1.4793 2.0975 2.4409 2.4409 1.1624 3.4671 3.4671
C4 1.4793 2.0975 2.4409 2.4409 3.4671 1.1624 3.4671
C5 1.4793 2.0975 2.4409 2.4409 3.4671 3.4671 1.1624
N6 2.6416 3.1492 1.1624 3.4671 3.4671 4.3713 4.3713
N7 2.6416 3.1492 3.4671 1.1624 3.4671 4.3713 4.3713
N8 2.6416 3.1492 3.4671 3.4671 1.1624 4.3713 4.3713
Maximum atom distance is 4.3713Å 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 178.801 C1 C4 N7 178.801
C1 C5 N8 178.801 C3 C1 C4 111.180
C3 C1 C5 111.180 C4 C1 C5 111.180
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.703 H2 C1 C4 107.703
H2 C1 C5 107.703

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