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Geometry for C2H2N4 (sym-tetrazine) 1Ag D2H

1910171554
InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H INChIKey=HTJMXYRLEDBSLT-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3047   1.3047 0.0000 0.0000
C2 0.0000 0.0000 -1.3047   -1.3047 0.0000 0.0000
N3 0.0000 1.2244 0.6869   0.6869 0.0000 1.2244
N4 0.0000 -1.2244 0.6869   0.6869 0.0000 -1.2244
N5 0.0000 -1.2244 -0.6869   -0.6869 0.0000 -1.2244
N6 0.0000 1.2244 -0.6869   -0.6869 0.0000 1.2244
H7 0.0000 0.0000 2.3881   2.3881 0.0000 0.0000
H8 0.0000 0.0000 -2.3881   -2.3881 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.6094 1.3715 1.3715 2.3378 2.3378 1.0834 3.6928
C2 2.6094 2.3378 2.3378 1.3715 1.3715 3.6928 1.0834
N3 1.3715 2.3378 2.4488 2.8078 1.3737 2.0960 3.3098
N4 1.3715 2.3378 2.4488 1.3737 2.8078 2.0960 3.3098
N5 2.3378 1.3715 2.8078 1.3737 2.4488 3.3098 2.0960
N6 2.3378 1.3715 1.3737 2.8078 2.4488 3.3098 2.0960
H7 1.0834 3.6928 2.0960 2.0960 3.3098 3.3098 4.7762
H8 3.6928 1.0834 3.3098 3.3098 2.0960 2.0960 4.7762
Maximum atom distance is 4.7762Å between atoms H7 and H8.
picture of sym-tetrazine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 N6 116.775 C1 N4 N5 116.775
C2 N5 N4 116.775 C2 N6 N3 116.775
N3 C1 N4 126.449 N5 C2 N6 126.449
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 116.775 N4 C1 H7 116.775
N5 C2 H8 116.775 N6 C2 H8 116.775

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