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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

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0978   1.0978 0.0000 0.0000
N2 0.0000 1.1678 0.3724   0.3724 0.0000 1.1678
N3 0.0000 -1.1678 0.3724   0.3724 0.0000 -1.1678
C4 0.0000 0.7429 -0.8765   -0.8765 0.0000 0.7429
C5 0.0000 -0.7429 -0.8765   -0.8765 0.0000 -0.7429
H6 0.0000 0.0000 2.1868   2.1868 0.0000 0.0000
H7 0.0000 1.4145 -1.7347   -1.7347 0.0000 1.4145
H8 0.0000 -1.4145 -1.7347   -1.7347 0.0000 -1.4145
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.3748 1.3748 2.1094 2.1094 1.0890 3.1660 3.1660
N2 1.3748 2.3357 1.3192 2.2827 2.1578 2.1215 3.3329
N3 1.3748 2.3357 2.2827 1.3192 2.1578 3.3329 2.1215
C4 2.1094 1.3192 2.2827 1.4858 3.1521 1.0897 2.3218
C5 2.1094 2.2827 1.3192 1.4858 3.1521 2.3218 1.0897
H6 1.0890 2.1578 2.1578 3.1521 3.1521 4.1688 4.1688
H7 3.1660 2.1215 3.3329 1.0897 2.3218 4.1688 2.8289
H8 3.1660 3.3329 2.1215 2.3218 1.0897 4.1688 2.8289
Maximum atom distance is 4.1688Å 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 103.056 C1 N3 C5 103.056
N2 C1 N3 116.308 N2 C4 C5 108.790
N3 C5 C4 108.790
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 121.846 N2 C4 H7 123.166
N3 C1 H6 121.846 N3 C5 H8 123.166
C4 C5 H8 128.044 C5 C4 H7 128.044

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