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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2621   1.2621 0.0000 0.0000
C2 0.0000 0.0000 -1.2621   -1.2621 0.0000 0.0000
N3 0.0000 1.1926 0.6607   0.6607 0.0000 1.1926
N4 0.0000 -1.1926 0.6607   0.6607 0.0000 -1.1926
N5 0.0000 -1.1926 -0.6607   -0.6607 0.0000 -1.1926
N6 0.0000 1.1926 -0.6607   -0.6607 0.0000 1.1926
H7 0.0000 0.0000 2.3471   2.3471 0.0000 0.0000
H8 0.0000 0.0000 -2.3471   -2.3471 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.5242 1.3357 1.3357 2.2626 2.2626 1.0850 3.6092
C2 2.5242 2.2626 2.2626 1.3357 1.3357 3.6092 1.0850
N3 1.3357 2.2626 2.3853 2.7268 1.3213 2.0655 3.2356
N4 1.3357 2.2626 2.3853 1.3213 2.7268 2.0655 3.2356
N5 2.2626 1.3357 2.7268 1.3213 2.3853 3.2356 2.0655
N6 2.2626 1.3357 1.3213 2.7268 2.3853 3.2356 2.0655
H7 1.0850 3.6092 2.0655 2.0655 3.2356 3.2356 4.6941
H8 3.6092 1.0850 3.2356 3.2356 2.0655 2.0655 4.6941
Maximum atom distance is 4.6941Å 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 117.029 C1 N4 N5 117.029
C2 N5 N4 117.029 C2 N6 N3 117.029
N3 C1 N4 125.942 N5 C2 N6 125.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 117.029 N4 C1 H7 117.029
N5 C2 H8 117.029 N6 C2 H8 117.029

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