return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H2N4 (sym-tetrazine) 1Ag D2H

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

QCISD/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2667   1.2667 0.0000 0.0000
C2 0.0000 0.0000 -1.2667   -1.2667 0.0000 0.0000
N3 0.0000 1.1995 0.6641   0.6641 0.0000 1.1995
N4 0.0000 -1.1995 0.6641   0.6641 0.0000 -1.1995
N5 0.0000 -1.1995 -0.6641   -0.6641 0.0000 -1.1995
N6 0.0000 1.1995 -0.6641   -0.6641 0.0000 1.1995
H7 0.0000 0.0000 2.3528   2.3528 0.0000 0.0000
H8 0.0000 0.0000 -2.3528   -2.3528 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.5333 1.3423 1.3423 2.2730 2.2730 1.0862 3.6195
C2 2.5333 2.2730 2.2730 1.3423 1.3423 3.6195 1.0862
N3 1.3423 2.2730 2.3989 2.7421 1.3281 2.0714 3.2466
N4 1.3423 2.2730 2.3989 1.3281 2.7421 2.0714 3.2466
N5 2.2730 1.3423 2.7421 1.3281 2.3989 3.2466 2.0714
N6 2.2730 1.3423 1.3281 2.7421 2.3989 3.2466 2.0714
H7 1.0862 3.6195 2.0714 2.0714 3.2466 3.2466 4.7057
H8 3.6195 1.0862 3.2466 3.2466 2.0714 2.0714 4.7057
Maximum atom distance is 4.7057Å 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 116.674 C1 N4 N5 116.674
C2 N5 N4 116.674 C2 N6 N3 116.674
N3 C1 N4 126.652 N5 C2 N6 126.652
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 116.674 N4 C1 H7 116.674
N5 C2 H8 116.674 N6 C2 H8 116.674

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