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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

B3PW91/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1182   1.1182 0.0000 0.0000
N2 0.0000 1.1217 0.3550   0.3550 0.0000 1.1217
N3 0.0000 -1.1217 0.3550   0.3550 0.0000 -1.1217
C4 0.0000 0.7075 -0.8766   -0.8766 0.0000 0.7075
C5 0.0000 -0.7075 -0.8766   -0.8766 0.0000 -0.7075
H6 0.0000 1.4042 -1.6982   -1.6982 0.0000 1.4042
H7 0.0000 -1.4042 -1.6982   -1.6982 0.0000 -1.4042
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3568 1.3568 2.1165 2.1165 3.1471 3.1471
N2 1.3568 2.2435 1.2993 2.2051 2.0725 3.2551
N3 1.3568 2.2435 2.2051 1.2993 3.2551 2.0725
C4 2.1165 1.2993 2.2051 1.4149 1.0773 2.2658
C5 2.1165 2.2051 1.2993 1.4149 2.2658 1.0773
H6 3.1471 2.0725 3.2551 1.0773 2.2658 2.8083
H7 3.1471 3.2551 2.0725 2.2658 1.0773 2.8083
Maximum atom distance is 3.2551Å 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 105.638 O1 N3 C5 105.638
N2 O1 N3 111.536 N2 C4 C5 108.594
N3 C5 C4 108.594
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 121.112 N3 C5 H7 121.112
C4 C5 H7 130.295 C5 C4 H6 130.295

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