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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

mPW1PW91/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1132   0.0000 1.1132 0.0000
N2 0.0000 1.1163 0.3557   1.1163 0.3557 0.0000
N3 0.0000 -1.1163 0.3557   -1.1163 0.3557 0.0000
C4 0.0000 0.7068 -0.8748   0.7068 -0.8748 0.0000
C5 0.0000 -0.7068 -0.8748   -0.7068 -0.8748 0.0000
H6 0.0000 1.4046 -1.6940   1.4046 -1.6940 0.0000
H7 0.0000 -1.4046 -1.6940   -1.4046 -1.6940 0.0000
Atom - Atom Distances (Å)
  O1 N2 N3 C4 C5 H6 H7
O1 1.3490 1.3490 2.1098 2.1098 3.1390 3.1390
N2 1.3490 2.2325 1.2968 2.1994 2.0699 3.2490
N3 1.3490 2.2325 2.1994 1.2968 3.2490 2.0699
C4 2.1098 1.2968 2.1994 1.4135 1.0762 2.2647
C5 2.1098 2.1994 1.2968 1.4135 2.2647 1.0762
H6 3.1390 2.0699 3.2490 1.0762 2.2647 2.8091
H7 3.1390 3.2490 2.0699 2.2647 1.0762 2.8091
Maximum atom distance is 3.2490Å 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 105.753 O1 N3 C5 105.753
N2 O1 N3 111.680 N2 C4 C5 108.407
N3 C5 C4 108.407
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C4 H6 121.170 N3 C5 H7 121.170
C4 C5 H7 130.423 C5 C4 H6 130.423

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