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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

CID/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.3973   1.3973 0.0000 0.0000
N2 0.0000 0.0000 -1.3973   -1.3973 0.0000 0.0000
C3 0.0000 1.1253 0.6938   0.6938 1.1253 0.0000
C4 0.0000 -1.1253 0.6938   0.6938 -1.1253 0.0000
C5 0.0000 -1.1253 -0.6938   -0.6938 -1.1253 0.0000
C6 0.0000 1.1253 -0.6938   -0.6938 1.1253 0.0000
H7 0.0000 2.0521 1.2490   1.2490 2.0521 0.0000
H8 0.0000 -2.0521 1.2490   1.2490 -2.0521 0.0000
H9 0.0000 -2.0521 -1.2490   -1.2490 -2.0521 0.0000
H10 0.0000 2.0521 -1.2490   -1.2490 2.0521 0.0000
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 H7 H8 H9 H10
N1 2.7947 1.3271 1.3271 2.3747 2.3747 2.0575 2.0575 3.3488 3.3488
N2 2.7947 2.3747 2.3747 1.3271 1.3271 3.3488 3.3488 2.0575 2.0575
C3 1.3271 2.3747 2.2505 2.6439 1.3876 1.0804 3.2256 3.7243 2.1526
C4 1.3271 2.3747 2.2505 1.3876 2.6439 3.2256 1.0804 2.1526 3.7243
C5 2.3747 1.3271 2.6439 1.3876 2.2505 3.7243 2.1526 1.0804 3.2256
C6 2.3747 1.3271 1.3876 2.6439 2.2505 2.1526 3.7243 3.2256 1.0804
H7 2.0575 3.3488 1.0804 3.2256 3.7243 2.1526 4.1043 4.8047 2.4980
H8 2.0575 3.3488 3.2256 1.0804 2.1526 3.7243 4.1043 2.4980 4.8047
H9 3.3488 2.0575 3.7243 2.1526 1.0804 3.2256 4.8047 2.4980 4.1043
H10 3.3488 2.0575 2.1526 3.7243 3.2256 1.0804 2.4980 4.8047 4.1043
Maximum atom distance is 4.8047Å 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 122.015 N1 C4 C5 122.015
N2 C5 C4 122.015 N2 C6 C3 122.015
C3 N1 C4 115.971 C5 N2 C6 115.971
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 117.064 N1 C4 H8 117.064
N2 C5 H9 117.064 N2 C6 H10 117.064
C3 C6 H10 120.921 C4 C5 H9 120.921
C5 C4 H8 120.921 C6 C3 H7 120.921

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