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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

CID/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 1.2903   1.2903 0.0000 0.0000
C2 0.0000 0.0000 -1.2903   -1.2903 0.0000 0.0000
N3 0.0000 1.1995 0.6806   0.6806 0.0000 1.1995
N4 0.0000 -1.1995 0.6806   0.6806 0.0000 -1.1995
N5 0.0000 -1.1995 -0.6806   -0.6806 0.0000 -1.1995
N6 0.0000 1.1995 -0.6806   -0.6806 0.0000 1.1995
H7 0.0000 0.0000 2.3647   2.3647 0.0000 0.0000
H8 0.0000 0.0000 -2.3647   -2.3647 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.5805 1.3455 1.3455 2.3072 2.3072 1.0745 3.6550
C2 2.5805 2.3072 2.3072 1.3455 1.3455 3.6550 1.0745
N3 1.3455 2.3072 2.3990 2.7583 1.3612 2.0676 3.2731
N4 1.3455 2.3072 2.3990 1.3612 2.7583 2.0676 3.2731
N5 2.3072 1.3455 2.7583 1.3612 2.3990 3.2731 2.0676
N6 2.3072 1.3455 1.3612 2.7583 2.3990 3.2731 2.0676
H7 1.0745 3.6550 2.0676 2.0676 3.2731 3.2731 4.7295
H8 3.6550 1.0745 3.2731 3.2731 2.0676 2.0676 4.7295
Maximum atom distance is 4.7295Å 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 116.943 C1 N4 N5 116.943
C2 N5 N4 116.943 C2 N6 N3 116.943
N3 C1 N4 126.115 N5 C2 N6 126.115
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 116.943 N4 C1 H7 116.943
N5 C2 H8 116.943 N6 C2 H8 116.943

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