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

MP2/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1978   0.0000 1.1978 0.0000
N2 0.0000 1.2138 0.3597   1.2138 0.3597 0.0000
N3 0.0000 -1.2138 0.3597   -1.2138 0.3597 0.0000
C4 0.0000 0.7218 -0.9250   0.7218 -0.9250 0.0000
C5 0.0000 -0.7218 -0.9250   -0.7218 -0.9250 0.0000
H6 0.0000 1.4157 -1.7594   1.4157 -1.7594 0.0000
H7 0.0000 -1.4157 -1.7594   -1.4157 -1.7594 0.0000
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.4751 1.4751 2.2421 2.2421 3.2786 3.2786
N2 1.4751 2.4277 1.3757 2.3231 2.1287 3.3771
N3 1.4751 2.4277 2.3231 1.3757 3.3771 2.1287
C4 2.2421 1.3757 2.3231 1.4435 1.0853 2.2945
C5 2.2421 2.3231 1.3757 1.4435 2.2945 1.0853
H6 3.2786 2.1287 3.3771 1.0853 2.2945 2.8313
H7 3.2786 3.3771 2.1287 2.2945 1.0853 2.8313
Maximum atom distance is 3.3771Å 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 103.667 O1 N3 C5 103.667
N2 O1 N3 110.749 N2 C4 C5 110.958
N3 C5 C4 110.958
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 119.297 N3 C5 H7 119.297
C4 C5 H7 129.745 C5 C4 H6 129.745

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