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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

B3LYPultrafine/cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.3958   1.3958 0.0000 0.0000
N2 0.0000 0.0000 -1.3958   -1.3958 0.0000 0.0000
C3 0.0000 1.1320 0.6964   0.6964 1.1320 0.0000
C4 0.0000 -1.1320 0.6964   0.6964 -1.1320 0.0000
C5 0.0000 -1.1320 -0.6964   -0.6964 -1.1320 0.0000
C6 0.0000 1.1320 -0.6964   -0.6964 1.1320 0.0000
H7 0.0000 2.0631 1.2521   1.2521 2.0631 0.0000
H8 0.0000 -2.0631 1.2521   1.2521 -2.0631 0.0000
H9 0.0000 -2.0631 -1.2521   -1.2521 -2.0631 0.0000
H10 0.0000 2.0631 -1.2521   -1.2521 2.0631 0.0000
Atom - Atom Distances (Å)
  N1 N2 C3 C4 C5 C6 H7 H8 H9 H10
N1 2.7915 1.3306 1.3306 2.3787 2.3787 2.0681 2.0681 3.3567 3.3567
N2 2.7915 2.3787 2.3787 1.3306 1.3306 3.3567 3.3567 2.0681 2.0681
C3 1.3306 2.3787 2.2640 2.6581 1.3927 1.0843 3.2431 3.7423 2.1595
C4 1.3306 2.3787 2.2640 1.3927 2.6581 3.2431 1.0843 2.1595 3.7423
C5 2.3787 1.3306 2.6581 1.3927 2.2640 3.7423 2.1595 1.0843 3.2431
C6 2.3787 1.3306 1.3927 2.6581 2.2640 2.1595 3.7423 3.2431 1.0843
H7 2.0681 3.3567 1.0843 3.2431 3.7423 2.1595 4.1262 4.8266 2.5041
H8 2.0681 3.3567 3.2431 1.0843 2.1595 3.7423 4.1262 2.5041 4.8266
H9 3.3567 2.0681 3.7423 2.1595 1.0843 3.2431 4.8266 2.5041 4.1262
H10 3.3567 2.0681 2.1595 3.7423 3.2431 1.0843 2.5041 4.8266 4.1262
Maximum atom distance is 4.8266Å 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 121.710 N1 C4 C5 121.710
N2 C5 C4 121.710 N2 C6 C3 121.710
C3 N1 C4 116.580 C5 N2 C6 116.580
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H7 117.461 N1 C4 H8 117.461
N2 C5 H9 117.461 N2 C6 H10 117.461
C3 C6 H10 120.829 C4 C5 H9 120.829
C5 C4 H8 120.829 C6 C3 H7 120.829

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