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Geometry for C6N4 (Tetracyanoethylene) 1AG D2H

1910171554
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10 INChIKey=NLDYACGHTUPAQU-UHFFFAOYSA-N

B3PW91/cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6780   0.6780 0.0000 0.0000
C2 0.0000 0.0000 -0.6780   -0.6780 0.0000 0.0000
C3 0.0000 1.2114 1.4305   1.4305 1.2114 0.0000
C4 0.0000 -1.2114 1.4305   1.4305 -1.2114 0.0000
C5 0.0000 1.2114 -1.4305   -1.4305 1.2114 0.0000
C6 0.0000 -1.2114 -1.4305   -1.4305 -1.2114 0.0000
N7 0.0000 2.1760 2.0566   2.0566 2.1760 0.0000
N8 0.0000 -2.1760 2.0566   2.0566 -2.1760 0.0000
N9 0.0000 2.1760 -2.0566   -2.0566 2.1760 0.0000
N10 0.0000 -2.1760 -2.0566   -2.0566 -2.1760 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3559 1.4261 1.4261 2.4317 2.4317 2.5760 2.5760 3.4947 3.4947
C2 1.3559 2.4317 2.4317 1.4261 1.4261 3.4947 3.4947 2.5760 2.5760
C3 1.4261 2.4317 2.4229 2.8609 3.7490 1.1500 3.4448 3.6180 4.8615
C4 1.4261 2.4317 2.4229 3.7490 2.8609 3.4448 1.1500 4.8615 3.6180
C5 2.4317 1.4261 2.8609 3.7490 2.4229 3.6180 4.8615 1.1500 3.4448
C6 2.4317 1.4261 3.7490 2.8609 2.4229 4.8615 3.6180 3.4448 1.1500
N7 2.5760 3.4947 1.1500 3.4448 3.6180 4.8615 4.3520 4.1132 5.9882
N8 2.5760 3.4947 3.4448 1.1500 4.8615 3.6180 4.3520 5.9882 4.1132
N9 3.4947 2.5760 3.6180 4.8615 1.1500 3.4448 4.1132 5.9882 4.3520
N10 3.4947 2.5760 4.8615 3.6180 3.4448 1.1500 5.9882 4.1132 4.3520
Maximum atom distance is 5.9882Å between atoms N7 and N10.
picture of Tetracyanoethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 121.847 C1 C2 C6 121.847
C1 C3 N7 178.857 C1 C4 N8 178.857
C2 C1 C3 121.847 C2 C1 C4 121.847
C2 C5 N9 178.857 C2 C6 N10 178.857
C3 C1 C4 116.307 C5 C2 C6 116.307

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