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Geometry for C4H4N2 (Pyridazine) 1A1 C2V

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

B3LYP/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6999 1.2079   1.2079 0.6999 0.0000
C2 0.0000 -0.6999 1.2079   1.2079 -0.6999 0.0000
C3 0.0000 -1.3486 -0.0473   -0.0473 -1.3486 0.0000
C4 0.0000 1.3486 -0.0473   -0.0473 1.3486 0.0000
H5 0.0000 1.2805 2.1408   2.1408 1.2805 0.0000
H6 0.0000 -1.2805 2.1408   2.1408 -1.2805 0.0000
H7 0.0000 -2.4496 -0.1092   -0.1092 -2.4496 0.0000
H8 0.0000 2.4496 -0.1092   -0.1092 2.4496 0.0000
N9 0.0000 0.7108 -1.2851   -1.2851 0.7108 0.0000
N10 0.0000 -0.7108 -1.2851   -1.2851 -0.7108 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C1 1.3998 2.4025 1.4129 1.0988 2.1892 3.4138 2.1900 2.4930 2.8645
C2 1.3998 1.4129 2.4025 2.1892 1.0988 2.1900 3.4138 2.8645 2.4930
C3 2.4025 1.4129 2.6972 3.4205 2.1891 1.1027 3.7987 2.4028 1.3924
C4 1.4129 2.4025 2.6972 2.1891 3.4205 3.7987 1.1027 1.3924 2.4028
H5 1.0988 2.1892 3.4205 2.1891 2.5611 4.3562 2.5355 3.4729 3.9626
H6 2.1892 1.0988 2.1891 3.4205 2.5611 2.5355 4.3562 3.9626 3.4729
H7 3.4138 2.1900 1.1027 3.7987 4.3562 2.5355 4.8992 3.3721 2.0990
H8 2.1900 3.4138 3.7987 1.1027 2.5355 4.3562 4.8992 2.0990 3.3721
N9 2.4930 2.8645 2.4028 1.3924 3.4729 3.9626 3.3721 2.0990 1.4217
N10 2.8645 2.4930 1.3924 2.4028 3.9626 3.4729 2.0990 3.3721 1.4217
Maximum atom distance is 4.8992Å between atoms H7 and H8.
picture of Pyridazine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 117.329 C1 C4 N9 125.412
C2 C1 C4 117.329 C2 C3 N10 125.412
C3 N10 N9 117.259 C4 N9 N10 117.259
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 121.900 C1 C4 H8 120.544
C2 C1 H5 121.900 C2 C3 H7 120.544
C3 C2 H6 120.772 C4 C1 H5 120.772
H7 C3 N10 114.043 H8 C4 N9 114.043

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