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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)/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1341   1.1341 0.0000 0.0000
N2 0.0000 1.1420 0.3536   0.3536 0.0000 1.1420
N3 0.0000 -1.1420 0.3536   0.3536 0.0000 -1.1420
C4 0.0000 0.7127 -0.8836   -0.8836 0.0000 0.7127
C5 0.0000 -0.7127 -0.8836   -0.8836 0.0000 -0.7127
H6 0.0000 1.4051 -1.7099   -1.7099 0.0000 1.4051
H7 0.0000 -1.4051 -1.7099   -1.7099 0.0000 -1.4051
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3833 1.3833 2.1399 2.1399 3.1721 3.1721
N2 1.3833 2.2840 1.3096 2.2295 2.0802 3.2781
N3 1.3833 2.2840 2.2295 1.3096 3.2781 2.0802
C4 2.1399 1.3096 2.2295 1.4254 1.0780 2.2733
C5 2.1399 2.2295 1.3096 1.4254 2.2733 1.0780
H6 3.1721 2.0802 3.2781 1.0780 2.2733 2.8102
H7 3.1721 3.2781 2.0802 2.2733 1.0780 2.8102
Maximum atom distance is 3.2781Å 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 105.214 O1 N3 C5 105.214
N2 O1 N3 111.299 N2 C4 C5 109.137
N3 C5 C4 109.137
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 120.900 N3 C5 H7 120.900
C4 C5 H7 129.963 C5 C4 H6 129.963

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