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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

PBEPBE/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1304   0.0000 1.1304 0.0000
N2 0.0000 1.1394 0.3595   1.1394 0.3595 0.0000
N3 0.0000 -1.1394 0.3595   -1.1394 0.3595 0.0000
C4 0.0000 0.7104 -0.8869   0.7104 -0.8869 0.0000
C5 0.0000 -0.7104 -0.8869   -0.7104 -0.8869 0.0000
H6 0.0000 1.4124 -1.7167   1.4124 -1.7167 0.0000
H7 0.0000 -1.4124 -1.7167   -1.4124 -1.7167 0.0000
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3757 1.3757 2.1388 2.1388 3.1782 3.1782
N2 1.3757 2.2788 1.3182 2.2305 2.0941 3.2898
N3 1.3757 2.2788 2.2305 1.3182 3.2898 2.0941
C4 2.1388 1.3182 2.2305 1.4208 1.0869 2.2792
C5 2.1388 2.2305 1.3182 1.4208 2.2792 1.0869
H6 3.1782 2.0941 3.2898 1.0869 2.2792 2.8249
H7 3.1782 3.2898 2.0941 2.2792 1.0869 2.8249
Maximum atom distance is 3.2898Å 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 105.090 O1 N3 C5 105.090
N2 O1 N3 111.837 N2 C4 C5 108.991
N3 C5 C4 108.991
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 120.775 N3 C5 H7 120.775
C4 C5 H7 130.233 C5 C4 H6 130.233

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