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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

B3LYP/CEP-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1372   0.0000 1.1372 0.0000
N2 0.0000 1.1477 0.3591   1.1477 0.3591 0.0000
N3 0.0000 -1.1477 0.3591   -1.1477 0.3591 0.0000
C4 0.0000 0.7248 -0.8907   0.7248 -0.8907 0.0000
C5 0.0000 -0.7248 -0.8907   -0.7248 -0.8907 0.0000
H6 0.0000 1.4316 -1.7188   1.4316 -1.7188 0.0000
H7 0.0000 -1.4316 -1.7188   -1.4316 -1.7188 0.0000
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3866 1.3866 2.1535 2.1535 3.1947 3.1947
N2 1.3866 2.2955 1.3194 2.2513 2.0972 3.3122
N3 1.3866 2.2955 2.2513 1.3194 3.3122 2.0972
C4 2.1535 1.3194 2.2513 1.4495 1.0888 2.3099
C5 2.1535 2.2513 1.3194 1.4495 2.3099 1.0888
H6 3.1947 2.0972 3.3122 1.0888 2.3099 2.8632
H7 3.1947 3.3122 2.0972 2.3099 1.0888 2.8632
Maximum atom distance is 3.3122Å 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 105.437 O1 N3 C5 105.437
N2 O1 N3 111.731 N2 C4 C5 108.697
N3 C5 C4 108.697
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 120.821 N3 C5 H7 120.821
C4 C5 H7 130.481 C5 C4 H6 130.481

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