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Geometry for C2H2N2O (Furazan) 1A1 C2V

1910171554
InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H INChIKey=JKFAIQOWCVVSKC-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.0974   0.0000 1.0974 0.0000
N2 0.0000 1.0962 0.3501   1.0962 0.3501 0.0000
N3 0.0000 -1.0962 0.3501   -1.0962 0.3501 0.0000
C4 0.0000 0.7137 -0.8612   0.7137 -0.8612 0.0000
C5 0.0000 -0.7137 -0.8612   -0.7137 -0.8612 0.0000
H6 0.0000 1.4063 -1.6731   1.4063 -1.6731 0.0000
H7 0.0000 -1.4063 -1.6731   -1.4063 -1.6731 0.0000
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3267 1.3267 2.0846 2.0846 3.1070 3.1070
N2 1.3267 2.1924 1.2703 2.1778 2.0469 3.2180
N3 1.3267 2.1924 2.1778 1.2703 3.2180 2.0469
C4 2.0846 1.2703 2.1778 1.4273 1.0672 2.2701
C5 2.0846 2.1778 1.2703 1.4273 2.2701 1.0672
H6 3.1070 2.0469 3.2180 1.0672 2.2701 2.8125
H7 3.1070 3.2180 2.0469 2.2701 1.0672 2.8125
Maximum atom distance is 3.2180Å between atoms N2 and H7.
picture of Furazan
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 N2 C4 106.758 O1 N3 C5 106.758
N2 O1 N3 111.436 N2 C4 C5 107.525
N3 C5 C4 107.525
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 122.008 N3 C5 H7 122.008
C4 C5 H7 130.467 C5 C4 H6 130.467

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