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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

mPW1PW91/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4956   0.0000 0.0000 0.4956
H2 0.0000 0.0000 1.5925   0.0000 0.0000 1.5925
C3 0.0000 1.3995 0.0549   0.0000 1.3995 0.0549
C4 1.2120 -0.6997 0.0549   1.2120 -0.6997 0.0549
C5 -1.2120 -0.6997 0.0549   -1.2120 -0.6997 0.0549
N6 0.0000 2.4995 -0.2645   0.0000 2.4995 -0.2645
N7 2.1646 -1.2497 -0.2645   2.1646 -1.2497 -0.2645
N8 -2.1646 -1.2497 -0.2645   -2.1646 -1.2497 -0.2645
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.0969 1.4672 1.4672 1.4672 2.6125 2.6125 2.6125
H2 1.0969 2.0791 2.0791 2.0791 3.1138 3.1138 3.1138
C3 1.4672 2.0791 2.4239 2.4239 1.1454 3.4359 3.4359
C4 1.4672 2.0791 2.4239 2.4239 3.4359 1.1454 3.4359
C5 1.4672 2.0791 2.4239 2.4239 3.4359 3.4359 1.1454
N6 2.6125 3.1138 1.1454 3.4359 3.4359 4.3292 4.3292
N7 2.6125 3.1138 3.4359 1.1454 3.4359 4.3292 4.3292
N8 2.6125 3.1138 3.4359 3.4359 1.1454 4.3292 4.3292
Maximum atom distance is 4.3292Å 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 178.714 C1 C4 N7 178.714
C1 C5 N8 178.714 C3 C1 C4 111.389
C3 C1 C5 111.389 C4 C1 C5 111.389
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 107.478 H2 C1 C4 107.478
H2 C1 C5 107.478

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