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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

QCISD(T)=FULL/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1409   1.1409 0.0000 0.0000
N2 0.0000 1.1482 0.3577   0.3577 0.0000 1.1482
N3 0.0000 -1.1482 0.3577   0.3577 0.0000 -1.1482
C4 0.0000 0.7186 -0.8908   -0.8908 0.0000 0.7186
C5 0.0000 -0.7186 -0.8908   -0.8908 0.0000 -0.7186
H6 0.0000 1.4223 -1.7220   -1.7220 0.0000 1.4223
H7 0.0000 -1.4223 -1.7220   -1.7220 0.0000 -1.4223
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3899 1.3899 2.1550 2.1550 3.1967 3.1967
N2 1.3899 2.2964 1.3203 2.2458 2.0976 3.3064
N3 1.3899 2.2964 2.2458 1.3203 3.3064 2.0976
C4 2.1550 1.3203 2.2458 1.4372 1.0890 2.2966
C5 2.1550 2.2458 1.3203 1.4372 2.2966 1.0890
H6 3.1967 2.0976 3.3064 1.0890 2.2966 2.8446
H7 3.1967 3.3064 2.0976 2.2966 1.0890 2.8446
Maximum atom distance is 3.3064Å 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 105.309 O1 N3 C5 105.309
N2 O1 N3 111.404 N2 C4 C5 108.989
N3 C5 C4 108.989
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 120.757 N3 C5 H7 120.757
C4 C5 H7 130.255 C5 C4 H6 130.255

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