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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1249   0.0000 1.1249 0.0000
N2 0.0000 1.1301 0.3559   1.1301 0.3559 0.0000
N3 0.0000 -1.1301 0.3559   -1.1301 0.3559 0.0000
C4 0.0000 0.7119 -0.8810   0.7119 -0.8810 0.0000
C5 0.0000 -0.7119 -0.8810   -0.7119 -0.8810 0.0000
H6 0.0000 1.4091 -1.7052   1.4091 -1.7052 0.0000
H7 0.0000 -1.4091 -1.7052   -1.4091 -1.7052 0.0000
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3669 1.3669 2.1285 2.1285 3.1616 3.1616
N2 1.3669 2.2602 1.3058 2.2188 2.0800 3.2705
N3 1.3669 2.2602 2.2188 1.3058 3.2705 2.0800
C4 2.1285 1.3058 2.2188 1.4237 1.0796 2.2755
C5 2.1285 2.2188 1.3058 1.4237 2.2755 1.0796
H6 3.1616 2.0800 3.2705 1.0796 2.2755 2.8183
H7 3.1616 3.2705 2.0800 2.2755 1.0796 2.8183
Maximum atom distance is 3.2705Å 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 105.552 O1 N3 C5 105.552
N2 O1 N3 111.532 N2 C4 C5 108.682
N3 C5 C4 108.682
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 121.087 N3 C5 H7 121.087
C4 C5 H7 130.231 C5 C4 H6 130.231

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