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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

B1B95/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5072   0.0000 0.0000 0.5072
H2 0.0000 0.0000 1.6059   0.0000 0.0000 1.6059
C3 0.0000 1.4007 0.0593   1.4007 0.0000 0.0593
C4 1.2130 -0.7003 0.0593   -0.7003 1.2130 0.0593
C5 -1.2130 -0.7003 0.0593   -0.7003 -1.2130 0.0593
N6 0.0000 2.5070 -0.2722   2.5070 -0.0000 -0.2722
N7 2.1711 -1.2535 -0.2722   -1.2535 2.1711 -0.2722
N8 -2.1711 -1.2535 -0.2722   -1.2535 -2.1711 -0.2722
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0987 1.4706 1.4706 1.4706 2.6253 2.6253 2.6253
H2 1.0987 2.0866 2.0866 2.0866 3.1324 3.1324 3.1324
C3 1.4706 2.0866 2.4261 2.4261 1.1549 3.4450 3.4450
C4 1.4706 2.0866 2.4261 2.4261 3.4450 1.1549 3.4450
C5 1.4706 2.0866 2.4261 2.4261 3.4450 3.4450 1.1549
N6 2.6253 3.1324 1.1549 3.4450 3.4450 4.3422 4.3422
N7 2.6253 3.1324 3.4450 1.1549 3.4450 4.3422 4.3422
N8 2.6253 3.1324 3.4450 3.4450 1.1549 4.3422 4.3422
Maximum atom distance is 4.3422Å between atoms N7 and N8.
picture of tricyanomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 N6 178.945 C1 C4 N7 178.945
C1 C5 N8 178.945 C3 C1 C4 111.152
C3 C1 C5 111.152 C4 C1 C5 111.152
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.733 H2 C1 C4 107.733
H2 C1 C5 107.733

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