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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

HSEh1PBE/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 1.2844   1.2844 0.0000 0.0000
C2 0.0000 0.0000 -1.2844   -1.2844 0.0000 0.0000
N3 0.0000 1.2065 0.6841   0.6841 0.0000 1.2065
N4 0.0000 -1.2065 0.6841   0.6841 0.0000 -1.2065
N5 0.0000 -1.2065 -0.6841   -0.6841 0.0000 -1.2065
N6 0.0000 1.2065 -0.6841   -0.6841 0.0000 1.2065
H7 0.0000 0.0000 2.3648   2.3648 0.0000 0.0000
H8 0.0000 0.0000 -2.3648   -2.3648 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.5687 1.3475 1.3475 2.3088 2.3088 1.0804 3.6492
C2 2.5687 2.3088 2.3088 1.3475 1.3475 3.6492 1.0804
N3 1.3475 2.3088 2.4129 2.7739 1.3682 2.0689 3.2789
N4 1.3475 2.3088 2.4129 1.3682 2.7739 2.0689 3.2789
N5 2.3088 1.3475 2.7739 1.3682 2.4129 3.2789 2.0689
N6 2.3088 1.3475 1.3682 2.7739 2.4129 3.2789 2.0689
H7 1.0804 3.6492 2.0689 2.0689 3.2789 3.2789 4.7296
H8 3.6492 1.0804 3.2789 3.2789 2.0689 2.0689 4.7296
Maximum atom distance is 4.7296Å 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 116.452 C1 N4 N5 116.452
C2 N5 N4 116.452 C2 N6 N3 116.452
N3 C1 N4 127.097 N5 C2 N6 127.097
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 116.452 N4 C1 H7 116.452
N5 C2 H8 116.452 N6 C2 H8 116.452

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