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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

mPW1PW91/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.4046   1.4046 0.0000 0.0000
N2 0.0000 0.0000 -1.4046   -1.4046 0.0000 0.0000
C3 0.0000 1.1285 0.6965   0.6965 1.1285 0.0000
C4 0.0000 -1.1285 0.6965   0.6965 -1.1285 0.0000
C5 0.0000 -1.1285 -0.6965   -0.6965 -1.1285 0.0000
C6 0.0000 1.1285 -0.6965   -0.6965 1.1285 0.0000
H7 0.0000 2.0612 1.2547   1.2547 2.0612 0.0000
H8 0.0000 -2.0612 1.2547   1.2547 -2.0612 0.0000
H9 0.0000 -2.0612 -1.2547   -1.2547 -2.0612 0.0000
H10 0.0000 2.0612 -1.2547   -1.2547 2.0612 0.0000
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 H7 H8 H9 H10
N1 2.8093 1.3323 1.3323 2.3850 2.3850 2.0667 2.0667 3.3646 3.3646
N2 2.8093 2.3850 2.3850 1.3323 1.3323 3.3646 3.3646 2.0667 2.0667
C3 1.3323 2.3850 2.2570 2.6523 1.3930 1.0869 3.2382 3.7392 2.1626
C4 1.3323 2.3850 2.2570 1.3930 2.6523 3.2382 1.0869 2.1626 3.7392
C5 2.3850 1.3323 2.6523 1.3930 2.2570 3.7392 2.1626 1.0869 3.2382
C6 2.3850 1.3323 1.3930 2.6523 2.2570 2.1626 3.7392 3.2382 1.0869
H7 2.0667 3.3646 1.0869 3.2382 3.7392 2.1626 4.1224 4.8261 2.5093
H8 2.0667 3.3646 3.2382 1.0869 2.1626 3.7392 4.1224 2.5093 4.8261
H9 3.3646 2.0667 3.7392 2.1626 1.0869 3.2382 4.8261 2.5093 4.1224
H10 3.3646 2.0667 2.1626 3.7392 3.2382 1.0869 2.5093 4.8261 4.1224
Maximum atom distance is 4.8261Å 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 122.108 N1 C4 C5 122.108
N2 C5 C4 122.108 N2 C6 C3 122.108
C3 N1 C4 115.783 C5 N2 C6 115.783
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 116.994 N1 C4 H8 116.994
N2 C5 H9 116.994 N2 C6 H10 116.994
C3 C6 H10 120.897 C4 C5 H9 120.897
C5 C4 H8 120.897 C6 C3 H7 120.897

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