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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/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.3422   1.3422 0.0000 0.0000
C2 0.0000 0.0000 -1.2949   -1.2949 0.0000 0.0000
C3 0.0000 1.1695 0.6121   0.6121 0.0000 1.1695
C4 0.0000 -1.1695 0.6121   0.6121 0.0000 -1.1695
N5 0.0000 1.1756 -0.7051   -0.7051 0.0000 1.1756
N6 0.0000 -1.1756 -0.7051   -0.7051 0.0000 -1.1756
H7 0.0000 0.0000 2.4129   2.4129 0.0000 0.0000
H8 0.0000 0.0000 -2.3685   -2.3685 0.0000 0.0000
H9 0.0000 2.1272 1.0995   1.0995 0.0000 2.1272
H10 0.0000 -2.1272 1.0995   1.0995 0.0000 -2.1272
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C1 2.6371 1.3787 1.3787 2.3608 2.3608 1.0708 3.7107 2.1410 2.1410
C2 2.6371 2.2370 2.2370 1.3153 1.3153 3.7078 1.0736 3.2028 3.2028
C3 1.3787 2.2370 2.3390 1.3172 2.6897 2.1473 3.2018 1.0746 3.3325
C4 1.3787 2.2370 2.3390 2.6897 1.3172 2.1473 3.2018 3.3325 1.0746
N5 2.3608 1.3153 1.3172 2.6897 2.3512 3.3323 2.0369 2.0401 3.7636
N6 2.3608 1.3153 2.6897 1.3172 2.3512 3.3323 2.0369 3.7636 2.0401
H7 1.0708 3.7078 2.1473 2.1473 3.3323 3.3323 4.7814 2.5000 2.5000
H8 3.7107 1.0736 3.2018 3.2018 2.0369 2.0369 4.7814 4.0684 4.0684
H9 2.1410 3.2028 1.0746 3.3325 2.0401 3.7636 2.5000 4.0684 4.2544
H10 2.1410 3.2028 3.3325 1.0746 3.7636 2.0401 2.5000 4.0684 4.2544
Maximum atom distance is 4.7814Å 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 122.241 C1 C4 N6 122.241
C2 N5 C3 116.377 C2 N6 C4 116.377
C3 C1 C4 116.049 N5 C2 N6 126.715
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 121.052 C1 C4 H10 121.052
C3 C1 H7 121.976 C4 C1 H7 121.976
N5 C2 H8 116.643 N5 C3 H9 116.707
N6 C2 H8 116.643 N6 C4 H10 116.707

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