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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

HF/SDD


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3585   0.0000 1.3585 0.0000
C2 0.0000 0.0000 -1.3288   0.0000 -1.3288 0.0000
C3 0.0000 1.1871 0.6278   1.1871 0.6278 0.0000
C4 0.0000 -1.1871 0.6278   -1.1871 0.6278 0.0000
N5 0.0000 1.1844 -0.7112   1.1844 -0.7112 0.0000
N6 0.0000 -1.1844 -0.7112   -1.1844 -0.7112 0.0000
H7 0.0000 0.0000 2.4274   0.0000 2.4274 0.0000
H8 0.0000 0.0000 -2.3962   0.0000 -2.3962 0.0000
H9 0.0000 2.1442 1.1066   2.1442 1.1066 0.0000
H10 0.0000 -2.1442 1.1066   -2.1442 1.1066 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C1 2.6873 1.3939 1.3939 2.3846 2.3846 1.0690 3.7547 2.1589 2.1589
C2 2.6873 2.2886 2.2886 1.3357 1.3357 3.7562 1.0674 3.2448 3.2448
C3 1.3939 2.2886 2.3742 1.3390 2.7234 2.1559 3.2487 1.0701 3.3655
C4 1.3939 2.2886 2.3742 2.7234 1.3390 2.1559 3.2487 3.3655 1.0701
N5 2.3846 1.3357 1.3390 2.7234 2.3688 3.3547 2.0596 2.0556 3.7926
N6 2.3846 1.3357 2.7234 1.3390 2.3688 3.3547 2.0596 3.7926 2.0556
H7 1.0690 3.7562 2.1559 2.1559 3.3547 3.3547 4.8237 2.5183 2.5183
H8 3.7547 1.0674 3.2487 3.2487 2.0596 2.0596 4.8237 4.1070 4.1070
H9 2.1589 3.2448 1.0701 3.3655 2.0556 3.7926 2.5183 4.1070 4.2883
H10 2.1589 3.2448 3.3655 1.0701 3.7926 2.0556 2.5183 4.1070 4.2883
Maximum atom distance is 4.8237Å 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 121.494 C1 C4 N6 121.494
C2 N5 C3 117.657 C2 N6 C4 117.657
C3 C1 C4 116.778 N5 C2 N6 124.921
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 121.812 C1 C4 H10 121.812
C3 C1 H7 121.611 C4 C1 H7 121.611
N5 C2 H8 117.540 N5 C3 H9 116.695
N6 C2 H8 117.540 N6 C4 H10 116.695

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