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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

B3LYP/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 1.3613   1.3613 0.0000 0.0000
C2 0.0000 0.0000 -1.3312   -1.3312 0.0000 0.0000
C3 0.0000 1.1896 0.6329   0.6329 0.0000 1.1896
C4 0.0000 -1.1896 0.6329   0.6329 0.0000 -1.1896
N5 0.0000 1.2031 -0.7192   -0.7192 0.0000 1.2031
N6 0.0000 -1.2031 -0.7192   -0.7192 0.0000 -1.2031
H7 0.0000 0.0000 2.4433   2.4433 0.0000 0.0000
H8 0.0000 0.0000 -2.4138   -2.4138 0.0000 0.0000
H9 0.0000 2.1526 1.1320   1.1320 0.0000 2.1526
H10 0.0000 -2.1526 1.1320   1.1320 0.0000 -2.1526
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C1 2.6924 1.3949 1.3949 2.4033 2.4033 1.0820 3.7750 2.1648 2.1648
C2 2.6924 2.2962 2.2962 1.3498 1.3498 3.7744 1.0826 3.2712 3.2712
C3 1.3949 2.2962 2.3792 1.3522 2.7483 2.1662 3.2707 1.0846 3.3793
C4 1.3949 2.2962 2.3792 2.7483 1.3522 2.1662 3.2707 3.3793 1.0846
N5 2.4033 1.3498 1.3522 2.7483 2.4061 3.3836 2.0782 2.0805 3.8324
N6 2.4033 1.3498 2.7483 1.3522 2.4061 3.3836 2.0782 3.8324 2.0805
H7 1.0820 3.7744 2.1662 2.1662 3.3836 3.3836 4.8570 2.5206 2.5206
H8 3.7750 1.0826 3.2707 3.2707 2.0782 2.0782 4.8570 4.1480 4.1480
H9 2.1648 3.2712 1.0846 3.3793 2.0805 3.8324 2.5206 4.1480 4.3052
H10 2.1648 3.2712 3.3793 1.0846 3.8324 2.0805 2.5206 4.1480 4.3052
Maximum atom distance is 4.8570Å 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 122.048 C1 C4 N6 122.048
C2 N5 C3 116.391 C2 N6 C4 116.391
C3 C1 C4 117.044 N5 C2 N6 126.077
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 121.127 C1 C4 H10 121.127
C3 C1 H7 121.478 C4 C1 H7 121.478
N5 C2 H8 116.962 N5 C3 H9 116.825
N6 C2 H8 116.962 N6 C4 H10 116.825

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