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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

B97D3/3-21G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2931   1.2931 0.0000 0.0000
C2 0.0000 0.0000 -1.2931   -1.2931 0.0000 0.0000
N3 0.0000 1.2269 0.6994   0.6994 0.0000 1.2269
N4 0.0000 -1.2269 0.6994   0.6994 0.0000 -1.2269
N5 0.0000 -1.2269 -0.6994   -0.6994 0.0000 -1.2269
N6 0.0000 1.2269 -0.6994   -0.6994 0.0000 1.2269
H7 0.0000 0.0000 2.3793   2.3793 0.0000 0.0000
H8 0.0000 0.0000 -2.3793   -2.3793 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.5863 1.3630 1.3630 2.3400 2.3400 1.0862 3.6724
C2 2.5863 2.3400 2.3400 1.3630 1.3630 3.6724 1.0862
N3 1.3630 2.3400 2.4538 2.8245 1.3989 2.0802 3.3142
N4 1.3630 2.3400 2.4538 1.3989 2.8245 2.0802 3.3142
N5 2.3400 1.3630 2.8245 1.3989 2.4538 3.3142 2.0802
N6 2.3400 1.3630 1.3989 2.8245 2.4538 3.3142 2.0802
H7 1.0862 3.6724 2.0802 2.0802 3.3142 3.3142 4.7586
H8 3.6724 1.0862 3.3142 3.3142 2.0802 2.0802 4.7586
Maximum atom distance is 4.7586Å 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 117.439 C1 N4 N5 117.439
C2 N5 N4 117.439 C2 N6 N3 117.439
N3 C1 N4 125.123 N5 C2 N6 125.123
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 117.439 N4 C1 H7 117.439
N5 C2 H8 117.439 N6 C2 H8 117.439

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