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Geometry for C3H3N2 (imidazolyl radical) 2B1 C2V

1910171554
InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H INChIKey=AODALHUPEBREOC-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1300   1.1300 0.0000 0.0000
N2 0.0000 1.1815 0.3749   0.3749 0.0000 1.1815
N3 0.0000 -1.1815 0.3749   0.3749 0.0000 -1.1815
C4 0.0000 0.7491 -0.8958   -0.8958 0.0000 0.7491
C5 0.0000 -0.7491 -0.8958   -0.8958 0.0000 -0.7491
H6 0.0000 0.0000 2.2109   2.2109 0.0000 0.0000
H7 0.0000 1.4203 -1.7445   -1.7445 0.0000 1.4203
H8 0.0000 -1.4203 -1.7445   -1.7445 0.0000 -1.4203
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.4022 1.4022 2.1599 2.1599 1.0808 3.2063 3.2063
N2 1.4022 2.3629 1.3422 2.3112 2.1833 2.1328 3.3557
N3 1.4022 2.3629 2.3112 1.3422 2.1833 3.3557 2.1328
C4 2.1599 1.3422 2.3112 1.4981 3.1958 1.0820 2.3294
C5 2.1599 2.3112 1.3422 1.4981 3.1958 2.3294 1.0820
H6 1.0808 2.1833 2.1833 3.1958 3.1958 4.2027 4.2027
H7 3.2063 2.1328 3.3557 1.0820 2.3294 4.2027 2.8405
H8 3.2063 3.3557 2.1328 2.3294 1.0820 4.2027 2.8405
Maximum atom distance is 4.2027Å between atoms H6 and H7.
picture of imidazolyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C4 103.795 C1 N3 C5 103.795
N2 C1 N3 114.827 N2 C4 C5 108.792
N3 C5 C4 108.792
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 122.587 N2 C4 H7 122.869
N3 C1 H6 122.587 N3 C5 H8 122.869
C4 C5 H8 128.339 C5 C4 H7 128.339

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