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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

CCD/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 1.2647   1.2647 0.0000 0.0000
C2 0.0000 0.0000 -1.2647   -1.2647 0.0000 0.0000
N3 0.0000 1.1968 0.6624   0.6624 0.0000 1.1968
N4 0.0000 -1.1968 0.6624   0.6624 0.0000 -1.1968
N5 0.0000 -1.1968 -0.6624   -0.6624 0.0000 -1.1968
N6 0.0000 1.1968 -0.6624   -0.6624 0.0000 1.1968
H7 0.0000 0.0000 2.3504   2.3504 0.0000 0.0000
H8 0.0000 0.0000 -2.3504   -2.3504 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.5294 1.3398 1.3398 2.2684 2.2684 1.0858 3.6151
C2 2.5294 2.2684 2.2684 1.3398 1.3398 3.6151 1.0858
N3 1.3398 2.2684 2.3935 2.7357 1.3248 2.0692 3.2418
N4 1.3398 2.2684 2.3935 1.3248 2.7357 2.0692 3.2418
N5 2.2684 1.3398 2.7357 1.3248 2.3935 3.2418 2.0692
N6 2.2684 1.3398 1.3248 2.7357 2.3935 3.2418 2.0692
H7 1.0858 3.6151 2.0692 2.0692 3.2418 3.2418 4.7009
H8 3.6151 1.0858 3.2418 3.2418 2.0692 2.0692 4.7009
Maximum atom distance is 4.7009Å 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 116.714 C1 N4 N5 116.714
C2 N5 N4 116.714 C2 N6 N3 116.714
N3 C1 N4 126.571 N5 C2 N6 126.571
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 116.714 N4 C1 H7 116.714
N5 C2 H8 116.714 N6 C2 H8 116.714

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