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Geometry for C4H4N2 (1,3-Diazine) 1A1 C2V

1910171554
InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H INChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N

HSEh1PBE/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.3532   0.0000 -1.3532 0.0000
C2 0.0000 0.0000 1.3220   0.0000 1.3220 0.0000
C3 0.0000 1.1902 -0.6262   1.1902 -0.6262 0.0000
C4 0.0000 -1.1902 -0.6262   -1.1902 -0.6262 0.0000
N5 0.0000 1.1978 0.7137   1.1978 0.7137 0.0000
N6 0.0000 -1.1978 0.7137   -1.1978 0.7137 0.0000
H7 0.0000 0.0000 -2.4340   0.0000 -2.4340 0.0000
H8 0.0000 0.0000 2.3989   0.0000 2.3989 0.0000
H9 0.0000 2.1466 -1.1278   2.1466 -1.1278 0.0000
H10 0.0000 -2.1466 -1.1278   -2.1466 -1.1278 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C1 2.6752 1.3946 1.3946 2.3889 2.3889 1.0808 3.7521 2.1584 2.1584
C2 2.6752 2.2829 2.2829 1.3434 1.3434 3.7560 1.0769 3.2572 3.2572
C3 1.3946 2.2829 2.3803 1.3399 2.7382 2.1644 3.2508 1.0800 3.3742
C4 1.3946 2.2829 2.3803 2.7382 1.3399 2.1644 3.2508 3.3742 1.0800
N5 2.3889 1.3434 1.3399 2.7382 2.3956 3.3679 2.0675 2.0716 3.8179
N6 2.3889 1.3434 2.7382 1.3399 2.3956 3.3679 2.0675 3.8179 2.0716
H7 1.0808 3.7560 2.1644 2.1644 3.3679 3.3679 4.8329 2.5127 2.5127
H8 3.7521 1.0769 3.2508 3.2508 2.0675 2.0675 4.8329 4.1287 4.1287
H9 2.1584 3.2572 1.0800 3.3742 2.0716 3.8179 2.5127 4.1287 4.2932
H10 2.1584 3.2572 3.3742 1.0800 3.8179 2.0716 2.5127 4.1287 4.2932
Maximum atom distance is 4.8329Å between atoms H7 and H8.
picture of 1,3-Diazine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 N5 121.744 C1 C4 N6 121.744
C2 N5 C3 116.595 C2 N6 C4 116.595
C3 C1 C4 117.163 N5 C2 N6 126.158
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 120.903 C1 C4 H10 120.903
C3 C1 H7 121.418 C4 C1 H7 121.418
N5 C2 H8 116.921 N5 C3 H9 117.352
N6 C2 H8 116.921 N6 C4 H10 117.352

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