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

PBE1PBE/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 1.1138   0.0000 1.1138 0.0000
N2 0.0000 1.1168 0.3561   1.1168 0.3561 0.0000
N3 0.0000 -1.1168 0.3561   -1.1168 0.3561 0.0000
C4 0.0000 0.7068 -0.8754   0.7068 -0.8754 0.0000
C5 0.0000 -0.7068 -0.8754   -0.7068 -0.8754 0.0000
H6 0.0000 1.4058 -1.6953   1.4058 -1.6953 0.0000
H7 0.0000 -1.4058 -1.6953   -1.4058 -1.6953 0.0000
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3496 1.3496 2.1110 2.1110 3.1412 3.1412
N2 1.3496 2.2336 1.2979 2.2004 2.0716 3.2514
N3 1.3496 2.2336 2.2004 1.2979 3.2514 2.0716
C4 2.1110 1.2979 2.2004 1.4136 1.0775 2.2661
C5 2.1110 2.2004 1.2979 1.4136 2.2661 1.0775
H6 3.1412 2.0716 3.2514 1.0775 2.2661 2.8116
H7 3.1412 3.2514 2.0716 2.2661 1.0775 2.8116
Maximum atom distance is 3.2514Å 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 105.740 O1 N3 C5 105.740
N2 O1 N3 111.689 N2 C4 C5 108.416
N3 C5 C4 108.416
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 121.135 N3 C5 H7 121.135
C4 C5 H7 130.449 C5 C4 H6 130.449

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