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

B3LYP/SDD


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3007   1.3007 0.0000 0.0000
C2 0.0000 0.0000 -1.3007   -1.3007 0.0000 0.0000
N3 0.0000 1.2170 0.6808   0.6808 0.0000 1.2170
N4 0.0000 -1.2170 0.6808   0.6808 0.0000 -1.2170
N5 0.0000 -1.2170 -0.6808   -0.6808 0.0000 -1.2170
N6 0.0000 1.2170 -0.6808   -0.6808 0.0000 1.2170
H7 0.0000 0.0000 2.3837   2.3837 0.0000 0.0000
H8 0.0000 0.0000 -2.3837   -2.3837 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.6014 1.3658 1.3658 2.3254 2.3254 1.0830 3.6844
C2 2.6014 2.3254 2.3254 1.3658 1.3658 3.6844 1.0830
N3 1.3658 2.3254 2.4340 2.7890 1.3616 2.0930 3.2973
N4 1.3658 2.3254 2.4340 1.3616 2.7890 2.0930 3.2973
N5 2.3254 1.3658 2.7890 1.3616 2.4340 3.2973 2.0930
N6 2.3254 1.3658 1.3616 2.7890 2.4340 3.2973 2.0930
H7 1.0830 3.6844 2.0930 2.0930 3.2973 3.2973 4.7674
H8 3.6844 1.0830 3.2973 3.2973 2.0930 2.0930 4.7674
Maximum atom distance is 4.7674Å 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 116.991 C1 N4 N5 116.991
C2 N5 N4 116.991 C2 N6 N3 116.991
N3 C1 N4 126.018 N5 C2 N6 126.018
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 116.991 N4 C1 H7 116.991
N5 C2 H8 116.991 N6 C2 H8 116.991

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