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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/CEP-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 0.5415   0.0000 0.0000 0.5415
H2 0.0000 0.0000 1.6529   0.0000 0.0000 1.6529
C3 0.0000 1.4420 0.0701   1.4420 0.0000 0.0701
C4 1.2488 -0.7210 0.0701   -0.7210 1.2488 0.0701
C5 -1.2488 -0.7210 0.0701   -0.7210 -1.2488 0.0701
N6 0.0000 2.6151 -0.2935   2.6151 0.0000 -0.2935
N7 2.2647 -1.3075 -0.2935   -1.3075 2.2647 -0.2935
N8 -2.2647 -1.3075 -0.2935   -1.3075 -2.2647 -0.2935
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1114 1.5171 1.5171 1.5171 2.7451 2.7451 2.7451
H2 1.1114 2.1412 2.1412 2.1412 3.2599 3.2599 3.2599
C3 1.5171 2.1412 2.4976 2.4976 1.2281 3.5807 3.5807
C4 1.5171 2.1412 2.4976 2.4976 3.5807 1.2281 3.5807
C5 1.5171 2.1412 2.4976 2.4976 3.5807 3.5807 1.2281
N6 2.7451 3.2599 1.2281 3.5807 3.5807 4.5294 4.5294
N7 2.7451 3.2599 3.5807 1.2281 3.5807 4.5294 4.5294
N8 2.7451 3.2599 3.5807 3.5807 1.2281 4.5294 4.5294
Maximum atom distance is 4.5294Å 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 179.115 C1 C4 N7 179.115
C1 C5 N8 179.115 C3 C1 C4 110.802
C3 C1 C5 110.802 C4 C1 C5 110.802
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.105 H2 C1 C4 108.105
H2 C1 C5 108.105

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