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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/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 1.6367   0.0000 0.0000 1.6367
C3 0.0000 1.3995 0.0699   1.3995 0.0000 0.0699
C4 1.2120 -0.6998 0.0699   -0.6998 1.2120 0.0699
C5 -1.2120 -0.6998 0.0699   -0.6998 -1.2120 0.0699
N6 0.0000 2.5135 -0.2913   2.5135 -0.0000 -0.2913
N7 2.1768 -1.2568 -0.2913   -1.2568 2.1768 -0.2913
N8 -2.1768 -1.2568 -0.2913   -1.2568 -2.1768 -0.2913
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0997 1.4755 1.4755 1.4755 2.6465 2.6465 2.6465
H2 1.0997 2.1009 2.1009 2.1009 3.1678 3.1678 3.1678
C3 1.4755 2.1009 2.4241 2.4241 1.1710 3.4532 3.4532
C4 1.4755 2.1009 2.4241 2.4241 3.4532 1.1710 3.4532
C5 1.4755 2.1009 2.4241 2.4241 3.4532 3.4532 1.1710
N6 2.6465 3.1678 1.1710 3.4532 3.4532 4.3535 4.3535
N7 2.6465 3.1678 3.4532 1.1710 3.4532 4.3535 4.3535
N8 2.6465 3.1678 3.4532 3.4532 1.1710 4.3535 4.3535
Maximum atom distance is 4.3535Å 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 179.503 C1 C4 N7 179.503
C1 C5 N8 179.503 C3 C1 C4 110.465
C3 C1 C5 110.465 C4 C1 C5 110.465
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.