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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

mPW1PW91/aug-cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.4050   1.4050 0.0000 0.0000
N2 0.0000 0.0000 -1.4050   -1.4050 0.0000 0.0000
C3 0.0000 1.1295 0.6975   0.6975 1.1295 0.0000
C4 0.0000 -1.1295 0.6975   0.6975 -1.1295 0.0000
C5 0.0000 -1.1295 -0.6975   -0.6975 -1.1295 0.0000
C6 0.0000 1.1295 -0.6975   -0.6975 1.1295 0.0000
H7 0.0000 2.0673 1.2552   1.2552 2.0673 0.0000
H8 0.0000 -2.0673 1.2552   1.2552 -2.0673 0.0000
H9 0.0000 -2.0673 -1.2552   -1.2552 -2.0673 0.0000
H10 0.0000 2.0673 -1.2552   -1.2552 2.0673 0.0000
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 H7 H8 H9 H10
N1 2.8100 1.3328 1.3328 2.3867 2.3867 2.0727 2.0727 3.3691 3.3691
N2 2.8100 2.3867 2.3867 1.3328 1.3328 3.3691 3.3691 2.0727 2.0727
C3 1.3328 2.3867 2.2590 2.6551 1.3951 1.0911 3.2451 3.7460 2.1663
C4 1.3328 2.3867 2.2590 1.3951 2.6551 3.2451 1.0911 2.1663 3.7460
C5 2.3867 1.3328 2.6551 1.3951 2.2590 3.7460 2.1663 1.0911 3.2451
C6 2.3867 1.3328 1.3951 2.6551 2.2590 2.1663 3.7460 3.2451 1.0911
H7 2.0727 3.3691 1.0911 3.2451 3.7460 2.1663 4.1346 4.8371 2.5105
H8 2.0727 3.3691 3.2451 1.0911 2.1663 3.7460 4.1346 2.5105 4.8371
H9 3.3691 2.0727 3.7460 2.1663 1.0911 3.2451 4.8371 2.5105 4.1346
H10 3.3691 2.0727 2.1663 3.7460 3.2451 1.0911 2.5105 4.8371 4.1346
Maximum atom distance is 4.8371Å 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 122.062 N1 C4 C5 122.062
N2 C5 C4 122.062 N2 C6 C3 122.062
C3 N1 C4 115.876 C5 N2 C6 115.876
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 117.198 N1 C4 H8 117.198
N2 C5 H9 117.198 N2 C6 H10 117.198
C3 C6 H10 120.740 C4 C5 H9 120.740
C5 C4 H8 120.740 C6 C3 H7 120.740

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