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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

B97D3/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5444   0.0000 -0.0000 0.5444
H2 0.0000 0.0000 1.6515   0.0000 -0.0000 1.6515
C3 0.0000 1.4005 0.0728   0.0000 1.4005 0.0728
C4 1.2129 -0.7002 0.0728   1.2129 -0.7002 0.0728
C5 -1.2129 -0.7002 0.0728   -1.2129 -0.7002 0.0728
N6 0.0000 2.5132 -0.2965   0.0000 2.5132 -0.2965
N7 2.1765 -1.2566 -0.2965   2.1765 -1.2566 -0.2965
N8 -2.1765 -1.2566 -0.2965   -2.1765 -1.2566 -0.2965
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1071 1.4778 1.4778 1.4778 2.6501 2.6501 2.6501
H2 1.1071 2.1104 2.1104 2.1104 3.1798 3.1798 3.1798
C3 1.4778 2.1104 2.4257 2.4257 1.1724 3.4545 3.4545
C4 1.4778 2.1104 2.4257 2.4257 3.4545 1.1724 3.4545
C5 1.4778 2.1104 2.4257 2.4257 3.4545 3.4545 1.1724
N6 2.6501 3.1798 1.1724 3.4545 3.4545 4.3530 4.3530
N7 2.6501 3.1798 3.4545 1.1724 3.4545 4.3530 4.3530
N8 2.6501 3.1798 3.4545 3.4545 1.1724 4.3530 4.3530
Maximum atom distance is 4.3530Å 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 179.750 C1 C4 N7 179.750
C1 C5 N8 179.750 C3 C1 C4 110.318
C3 C1 C5 110.318 C4 C1 C5 110.318
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.611 H2 C1 C4 108.611
H2 C1 C5 108.611

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