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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

B3LYP/CEP-121G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.4279   1.4279 0.0000 0.0000
N2 0.0000 0.0000 -1.4279   -1.4279 0.0000 0.0000
C3 0.0000 1.1601 0.7081   0.7081 1.1601 0.0000
C4 0.0000 -1.1601 0.7081   0.7081 -1.1601 0.0000
C5 0.0000 -1.1601 -0.7081   -0.7081 -1.1601 0.0000
C6 0.0000 1.1601 -0.7081   -0.7081 1.1601 0.0000
H7 0.0000 2.0878 1.2741   1.2741 2.0878 0.0000
H8 0.0000 -2.0878 1.2741   1.2741 -2.0878 0.0000
H9 0.0000 -2.0878 -1.2741   -1.2741 -2.0878 0.0000
H10 0.0000 2.0878 -1.2741   -1.2741 2.0878 0.0000
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 H7 H8 H9 H10
N1 2.8559 1.3652 1.3652 2.4307 2.4307 2.0935 2.0935 3.4147 3.4147
N2 2.8559 2.4307 2.4307 1.3652 1.3652 3.4147 3.4147 2.0935 2.0935
C3 1.3652 2.4307 2.3201 2.7182 1.4162 1.0868 3.2968 3.8050 2.1886
C4 1.3652 2.4307 2.3201 1.4162 2.7182 3.2968 1.0868 2.1886 3.8050
C5 2.4307 1.3652 2.7182 1.4162 2.3201 3.8050 2.1886 1.0868 3.2968
C6 2.4307 1.3652 1.4162 2.7182 2.3201 2.1886 3.8050 3.2968 1.0868
H7 2.0935 3.4147 1.0868 3.2968 3.8050 2.1886 4.1756 4.8918 2.5482
H8 2.0935 3.4147 3.2968 1.0868 2.1886 3.8050 4.1756 2.5482 4.8918
H9 3.4147 2.0935 3.8050 2.1886 1.0868 3.2968 4.8918 2.5482 4.1756
H10 3.4147 2.0935 2.1886 3.8050 3.2968 1.0868 2.5482 4.8918 4.1756
Maximum atom distance is 4.8918Å 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 121.820 N1 C4 C5 121.820
N2 C5 C4 121.820 N2 C6 C3 121.820
C3 N1 C4 116.361 C5 N2 C6 116.361
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 116.794 N1 C4 H8 116.794
N2 C5 H9 116.794 N2 C6 H10 116.794
C3 C6 H10 121.386 C4 C5 H9 121.386
C5 C4 H8 121.386 C6 C3 H7 121.386

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