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

CCD/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 1.2655   1.2655 0.0000 0.0000
C2 0.0000 0.0000 -1.2655   -1.2655 0.0000 0.0000
N3 0.0000 1.1970 0.6620   0.6620 0.0000 1.1970
N4 0.0000 -1.1970 0.6620   0.6620 0.0000 -1.1970
N5 0.0000 -1.1970 -0.6620   -0.6620 0.0000 -1.1970
N6 0.0000 1.1970 -0.6620   -0.6620 0.0000 1.1970
H7 0.0000 0.0000 2.3449   2.3449 0.0000 0.0000
H8 0.0000 0.0000 -2.3449   -2.3449 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 N4 N5 N6 H7 H8
C1 2.5309 1.3405 1.3405 2.2689 2.2689 1.0795 3.6104
C2 2.5309 2.2689 2.2689 1.3405 1.3405 3.6104 1.0795
N3 1.3405 2.2689 2.3941 2.7358 1.3240 2.0652 3.2365
N4 1.3405 2.2689 2.3941 1.3240 2.7358 2.0652 3.2365
N5 2.2689 1.3405 2.7358 1.3240 2.3941 3.2365 2.0652
N6 2.2689 1.3405 1.3240 2.7358 2.3941 3.2365 2.0652
H7 1.0795 3.6104 2.0652 2.0652 3.2365 3.2365 4.6899
H8 3.6104 1.0795 3.2365 3.2365 2.0652 2.0652 4.6899
Maximum atom distance is 4.6899Å 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 116.754 C1 N4 N5 116.754
C2 N5 N4 116.754 C2 N6 N3 116.754
N3 C1 N4 126.493 N5 C2 N6 126.493
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C1 H7 116.754 N4 C1 H7 116.754
N5 C2 H8 116.754 N6 C2 H8 116.754

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