return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H2N2O (Furazan) 1A1 C2V

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

HF/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 1.0980   1.0980 0.0000 0.0000
N2 0.0000 1.0973 0.3512   0.3512 0.0000 1.0973
N3 0.0000 -1.0973 0.3512   0.3512 0.0000 -1.0973
C4 0.0000 0.7142 -0.8625   -0.8625 0.0000 0.7142
C5 0.0000 -0.7142 -0.8625   -0.8625 0.0000 -0.7142
H6 0.0000 1.4083 -1.6751   -1.6751 0.0000 1.4083
H7 0.0000 -1.4083 -1.6751   -1.6751 0.0000 -1.4083
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3274 1.3274 2.0866 2.0866 3.1103 3.1103
N2 1.3274 2.1947 1.2727 2.1805 2.0500 3.2224
N3 1.3274 2.1947 2.1805 1.2727 3.2224 2.0500
C4 2.0866 1.2727 2.1805 1.4284 1.0687 2.2728
C5 2.0866 2.1805 1.2727 1.4284 2.2728 1.0687
H6 3.1103 2.0500 3.2224 1.0687 2.2728 2.8167
H7 3.1103 3.2224 2.0500 2.2728 1.0687 2.8167
Maximum atom distance is 3.2224Å 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 106.721 O1 N3 C5 106.721
N2 O1 N3 111.521 N2 C4 C5 107.519
N3 C5 C4 107.519
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 121.976 N3 C5 H7 121.976
C4 C5 H7 130.505 C5 C4 H6 130.505

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