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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

HF/Def2TZVPP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2452   0.0000 1.2452 0.0000
C2 0.0000 0.0000 -1.2452   0.0000 -1.2452 0.0000
N3 0.0000 1.1653 0.6381   1.1653 0.6381 0.0000
N4 0.0000 -1.1653 0.6381   -1.1653 0.6381 0.0000
N5 0.0000 -1.1653 -0.6381   -1.1653 -0.6381 0.0000
N6 0.0000 1.1653 -0.6381   1.1653 -0.6381 0.0000
H7 0.0000 0.0000 2.3124   0.0000 2.3124 0.0000
H8 0.0000 0.0000 -2.3124   0.0000 -2.3124 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.4904 1.3140 1.3140 2.2147 2.2147 1.0672 3.5576
C2 2.4904 2.2147 2.2147 1.3140 1.3140 3.5576 1.0672
N3 1.3140 2.2147 2.3307 2.6572 1.2762 2.0399 3.1723
N4 1.3140 2.2147 2.3307 1.2762 2.6572 2.0399 3.1723
N5 2.2147 1.3140 2.6572 1.2762 2.3307 3.1723 2.0399
N6 2.2147 1.3140 1.2762 2.6572 2.3307 3.1723 2.0399
H7 1.0672 3.5576 2.0399 2.0399 3.1723 3.1723 4.6248
H8 3.5576 1.0672 3.1723 3.1723 2.0399 2.0399 4.6248
Maximum atom distance is 4.6248Å 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 117.518 C1 N4 N5 117.518
C2 N5 N4 117.518 C2 N6 N3 117.518
N3 C1 N4 124.963 N5 C2 N6 124.963
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 117.518 N4 C1 H7 117.518
N5 C2 H8 117.518 N6 C2 H8 117.518

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