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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

HF/STO-3G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6739   0.6739 0.0000 0.0000
C2 0.0000 0.0000 -0.6739   -0.6739 0.0000 0.0000
C3 0.0000 1.2449 1.4431   1.4431 1.2449 0.0000
C4 0.0000 -1.2449 1.4431   1.4431 -1.2449 0.0000
C5 0.0000 1.2449 -1.4431   -1.4431 1.2449 0.0000
C6 0.0000 -1.2449 -1.4431   -1.4431 -1.2449 0.0000
N7 0.0000 2.2341 2.0553   2.0553 2.2341 0.0000
N8 0.0000 -2.2341 2.0553   2.0553 -2.2341 0.0000
N9 0.0000 2.2341 -2.0553   -2.0553 2.2341 0.0000
N10 0.0000 -2.2341 -2.0553   -2.0553 -2.2341 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3478 1.4634 1.4634 2.4559 2.4559 2.6267 2.6267 3.5270 3.5270
C2 1.3478 2.4559 2.4559 1.4634 1.4634 3.5270 3.5270 2.6267 2.6267
C3 1.4634 2.4559 2.4898 2.8863 3.8118 1.1633 3.5325 3.6356 4.9338
C4 1.4634 2.4559 2.4898 3.8118 2.8863 3.5325 1.1633 4.9338 3.6356
C5 2.4559 1.4634 2.8863 3.8118 2.4898 3.6356 4.9338 1.1633 3.5325
C6 2.4559 1.4634 3.8118 2.8863 2.4898 4.9338 3.6356 3.5325 1.1633
N7 2.6267 3.5270 1.1633 3.5325 3.6356 4.9338 4.4683 4.1106 6.0714
N8 2.6267 3.5270 3.5325 1.1633 4.9338 3.6356 4.4683 6.0714 4.1106
N9 3.5270 2.6267 3.6356 4.9338 1.1633 3.5325 4.1106 6.0714 4.4683
N10 3.5270 2.6267 4.9338 3.6356 3.5325 1.1633 6.0714 4.1106 4.4683
Maximum atom distance is 6.0714Å 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 121.713 C1 C2 C6 121.713
C1 C3 N7 179.962 C1 C4 N8 179.962
C2 C1 C3 121.713 C2 C1 C4 121.713
C2 C5 N9 179.962 C2 C6 N10 179.962
C3 C1 C4 116.574 C5 C2 C6 116.574

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