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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

mPW1PW91/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2609   1.2609 0.0000 0.0000
C2 0.0000 0.0000 -1.2609   -1.2609 0.0000 0.0000
N3 0.0000 1.1899 0.6572   0.6572 0.0000 1.1899
N4 0.0000 -1.1899 0.6572   0.6572 0.0000 -1.1899
N5 0.0000 -1.1899 -0.6572   -0.6572 0.0000 -1.1899
N6 0.0000 1.1899 -0.6572   -0.6572 0.0000 1.1899
H7 0.0000 0.0000 2.3447   2.3447 0.0000 0.0000
H8 0.0000 0.0000 -2.3447   -2.3447 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.5218 1.3342 1.3342 2.2572 2.2572 1.0838 3.6055
C2 2.5218 2.2572 2.2572 1.3342 1.3342 3.6055 1.0838
N3 1.3342 2.2572 2.3797 2.7186 1.3144 2.0648 3.2291
N4 1.3342 2.2572 2.3797 1.3144 2.7186 2.0648 3.2291
N5 2.2572 1.3342 2.7186 1.3144 2.3797 3.2291 2.0648
N6 2.2572 1.3342 1.3144 2.7186 2.3797 3.2291 2.0648
H7 1.0838 3.6055 2.0648 2.0648 3.2291 3.2291 4.6893
H8 3.6055 1.0838 3.2291 3.2291 2.0648 2.0648 4.6893
Maximum atom distance is 4.6893Å 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 116.901 C1 N4 N5 116.901
C2 N5 N4 116.901 C2 N6 N3 116.901
N3 C1 N4 126.198 N5 C2 N6 126.198
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 116.901 N4 C1 H7 116.901
N5 C2 H8 116.901 N6 C2 H8 116.901

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