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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

BLYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1423   1.1423 0.0000 0.0000
N2 0.0000 1.1516 0.3556   0.3556 0.0000 1.1516
N3 0.0000 -1.1516 0.3556   0.3556 0.0000 -1.1516
C4 0.0000 0.7136 -0.8893   -0.8893 0.0000 0.7136
C5 0.0000 -0.7136 -0.8893   -0.8893 0.0000 -0.7136
H6 0.0000 1.4086 -1.7230   -1.7230 0.0000 1.4086
H7 0.0000 -1.4086 -1.7230   -1.7230 0.0000 -1.4086
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3946 1.3946 2.1532 2.1532 3.1928 3.1928
N2 1.3946 2.3032 1.3197 2.2424 2.0944 3.2977
N3 1.3946 2.3032 2.2424 1.3197 3.2977 2.0944
C4 2.1532 1.3197 2.2424 1.4271 1.0854 2.2800
C5 2.1532 2.2424 1.3197 1.4271 2.2800 1.0854
H6 3.1928 2.0944 3.2977 1.0854 2.2800 2.8171
H7 3.1928 3.2977 2.0944 2.2800 1.0854 2.8171
Maximum atom distance is 3.2977Å 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 104.954 O1 N3 C5 104.954
N2 O1 N3 111.324 N2 C4 C5 109.384
N3 C5 C4 109.384
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 120.800 N3 C5 H7 120.800
C4 C5 H7 129.816 C5 C4 H6 129.816

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