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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

B1B95/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5358   0.0000 0.0000 0.5358
H2 0.0000 0.0000 1.6361   0.0000 0.0000 1.6361
C3 0.0000 1.3895 0.0696   0.0000 1.3895 0.0696
C4 1.2034 -0.6948 0.0696   1.2034 -0.6948 0.0696
C5 -1.2034 -0.6948 0.0696   -1.2034 -0.6948 0.0696
N6 0.0000 2.4907 -0.2907   0.0000 2.4907 -0.2907
N7 2.1570 -1.2454 -0.2907   2.1570 -1.2454 -0.2907
N8 -2.1570 -1.2454 -0.2907   -2.1570 -1.2454 -0.2907
Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 N6 N7 N8
C1 1.1003 1.4656 1.4656 1.4656 2.6243 2.6243 2.6243
H2 1.1003 2.0940 2.0940 2.0940 3.1490 3.1490 3.1490
C3 1.4656 2.0940 2.4067 2.4067 1.1586 3.4242 3.4242
C4 1.4656 2.0940 2.4067 2.4067 3.4242 1.1586 3.4242
C5 1.4656 2.0940 2.4067 2.4067 3.4242 3.4242 1.1586
N6 2.6243 3.1490 1.1586 3.4242 3.4242 4.3140 4.3140
N7 2.6243 3.1490 3.4242 1.1586 3.4242 4.3140 4.3140
N8 2.6243 3.1490 3.4242 3.4242 1.1586 4.3140 4.3140
Maximum atom distance is 4.3140Å 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 179.568 C1 C4 N7 179.568
C1 C5 N8 179.568 C3 C1 C4 110.379
C3 C1 C5 110.379 C4 C1 C5 110.379
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 C3 108.548 H2 C1 C4 108.548
H2 C1 C5 108.548

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