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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

MP2/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6825   0.6825 0.0000 0.0000
C2 0.0000 0.0000 -0.6825   -0.6825 0.0000 0.0000
C3 0.0000 1.2225 1.4356   1.4356 1.2225 0.0000
C4 0.0000 -1.2225 1.4356   1.4356 -1.2225 0.0000
C5 0.0000 1.2225 -1.4356   -1.4356 1.2225 0.0000
C6 0.0000 -1.2225 -1.4356   -1.4356 -1.2225 0.0000
N7 0.0000 2.2190 2.0612   2.0612 2.2190 0.0000
N8 0.0000 -2.2190 2.0612   2.0612 -2.2190 0.0000
N9 0.0000 2.2190 -2.0612   -2.0612 2.2190 0.0000
N10 0.0000 -2.2190 -2.0612   -2.0612 -2.2190 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 N7 N8 N9 N10
C1 1.3650 1.4359 1.4359 2.4456 2.4456 2.6125 2.6125 3.5288 3.5288
C2 1.3650 2.4456 2.4456 1.4359 1.4359 3.5288 3.5288 2.6125 2.6125
C3 1.4359 2.4456 2.4450 2.8713 3.7712 1.1766 3.4979 3.6361 4.9064
C4 1.4359 2.4456 2.4450 3.7712 2.8713 3.4979 1.1766 4.9064 3.6361
C5 2.4456 1.4359 2.8713 3.7712 2.4450 3.6361 4.9064 1.1766 3.4979
C6 2.4456 1.4359 3.7712 2.8713 2.4450 4.9064 3.6361 3.4979 1.1766
N7 2.6125 3.5288 1.1766 3.4979 3.6361 4.9064 4.4381 4.1224 6.0573
N8 2.6125 3.5288 3.4979 1.1766 4.9064 3.6361 4.4381 6.0573 4.1224
N9 3.5288 2.6125 3.6361 4.9064 1.1766 3.4979 4.1224 6.0573 4.4381
N10 3.5288 2.6125 4.9064 3.6361 3.4979 1.1766 6.0573 4.1224 4.4381
Maximum atom distance is 6.0573Å 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 121.636 C1 C2 C6 121.636
C1 C3 N7 179.518 C1 C4 N8 179.518
C2 C1 C3 121.636 C2 C1 C4 121.636
C2 C5 N9 179.518 C2 C6 N10 179.518
C3 C1 C4 116.728 C5 C2 C6 116.728

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