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Geometry for C4H4N2 (Pyrazine) 1Ag D2H

1910171554
InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H INChIKey=KYQCOXFCLRTKLS-UHFFFAOYSA-N

HSEh1PBE/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.4049   1.4049 0.0000 0.0000
N2 0.0000 0.0000 -1.4049   -1.4049 0.0000 0.0000
C3 0.0000 1.1296 0.6974   0.6974 1.1296 0.0000
C4 0.0000 -1.1296 0.6974   0.6974 -1.1296 0.0000
C5 0.0000 -1.1296 -0.6974   -0.6974 -1.1296 0.0000
C6 0.0000 1.1296 -0.6974   -0.6974 1.1296 0.0000
H7 0.0000 2.0633 1.2551   1.2551 2.0633 0.0000
H8 0.0000 -2.0633 1.2551   1.2551 -2.0633 0.0000
H9 0.0000 -2.0633 -1.2551   -1.2551 -2.0633 0.0000
H10 0.0000 2.0633 -1.2551   -1.2551 2.0633 0.0000
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 H7 H8 H9 H10
N1 2.8098 1.3329 1.3329 2.3866 2.3866 2.0688 2.0688 3.3664 3.3664
N2 2.8098 2.3866 2.3866 1.3329 1.3329 3.3664 3.3664 2.0688 2.0688
C3 1.3329 2.3866 2.2593 2.6551 1.3948 1.0876 3.2413 3.7426 2.1642
C4 1.3329 2.3866 2.2593 1.3948 2.6551 3.2413 1.0876 2.1642 3.7426
C5 2.3866 1.3329 2.6551 1.3948 2.2593 3.7426 2.1642 1.0876 3.2413
C6 2.3866 1.3329 1.3948 2.6551 2.2593 2.1642 3.7426 3.2413 1.0876
H7 2.0688 3.3664 1.0876 3.2413 3.7426 2.1642 4.1267 4.8301 2.5101
H8 2.0688 3.3664 3.2413 1.0876 2.1642 3.7426 4.1267 2.5101 4.8301
H9 3.3664 2.0688 3.7426 2.1642 1.0876 3.2413 4.8301 2.5101 4.1267
H10 3.3664 2.0688 2.1642 3.7426 3.2413 1.0876 2.5101 4.8301 4.1267
Maximum atom distance is 4.8301Å between atoms H7 and H9.
picture of Pyrazine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 C6 122.060 N1 C4 C5 122.060
N2 C5 C4 122.060 N2 C6 C3 122.060
C3 N1 C4 115.880 C5 N2 C6 115.880
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 117.091 N1 C4 H8 117.091
N2 C5 H9 117.091 N2 C6 H10 117.091
C3 C6 H10 120.849 C4 C5 H9 120.849
C5 C4 H8 120.849 C6 C3 H7 120.849

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