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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

CCD/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0881   1.0881 0.0000 0.0000
N2 0.0000 1.1643 0.3676   0.3676 0.0000 1.1643
N3 0.0000 -1.1643 0.3676   0.3676 0.0000 -1.1643
C4 0.0000 0.7310 -0.8665   -0.8665 0.0000 0.7310
C5 0.0000 -0.7310 -0.8665   -0.8665 0.0000 -0.7310
H6 0.0000 0.0000 2.1711   2.1711 0.0000 0.0000
H7 0.0000 1.3942 -1.7246   -1.7246 0.0000 1.3942
H8 0.0000 -1.3942 -1.7246   -1.7246 0.0000 -1.3942
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.3692 1.3692 2.0868 2.0868 1.0830 3.1393 3.1393
N2 1.3692 2.3285 1.3079 2.2617 2.1467 2.1048 3.3050
N3 1.3692 2.3285 2.2617 1.3079 2.1467 3.3050 2.1048
C4 2.0868 1.3079 2.2617 1.4621 3.1243 1.0845 2.2919
C5 2.0868 2.2617 1.3079 1.4621 3.1243 2.2919 1.0845
H6 1.0830 2.1467 2.1467 3.1243 3.1243 4.1377 4.1377
H7 3.1393 2.1048 3.3050 1.0845 2.2919 4.1377 2.7884
H8 3.1393 3.3050 2.1048 2.2919 1.0845 4.1377 2.7884
Maximum atom distance is 4.1377Å 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 102.408 C1 N3 C5 102.408
N2 C1 N3 116.498 N2 C4 C5 109.343
N3 C5 C4 109.343
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 121.751 N2 C4 H7 122.961
N3 C1 H6 121.751 N3 C5 H8 122.961
C4 C5 H8 127.696 C5 C4 H7 127.696

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