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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/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1335   0.0000 1.1335 0.0000
N2 0.0000 1.2332 0.3778   1.2332 0.3778 0.0000
N3 0.0000 -1.2332 0.3778   -1.2332 0.3778 0.0000
C4 0.0000 0.7511 -0.8974   0.7511 -0.8974 0.0000
C5 0.0000 -0.7511 -0.8974   -0.7511 -0.8974 0.0000
H6 0.0000 0.0000 2.2382   0.0000 2.2382 0.0000
H7 0.0000 1.4107 -1.7795   1.4107 -1.7795 0.0000
H8 0.0000 -1.4107 -1.7795   -1.4107 -1.7795 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.4464 1.4464 2.1654 2.1654 1.1046 3.2366 3.2366
N2 1.4464 2.4664 1.3633 2.3588 2.2320 2.1645 3.4124
N3 1.4464 2.4664 2.3588 1.3633 2.2320 3.4124 2.1645
C4 2.1654 1.3633 2.3588 1.5022 3.2243 1.1014 2.3349
C5 2.1654 2.3588 1.3633 1.5022 3.2243 2.3349 1.1014
H6 1.1046 2.2320 2.2320 3.2243 3.2243 4.2581 4.2581
H7 3.2366 2.1645 3.4124 1.1014 2.3349 4.2581 2.8215
H8 3.2366 3.4124 2.1645 2.3349 1.1014 4.2581 2.8215
Maximum atom distance is 4.2581Å 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 100.793 C1 N3 C5 100.793
N2 C1 N3 116.996 N2 C4 C5 110.709
N3 C5 C4 110.709
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 121.502 N2 C4 H7 122.500
N3 C1 H6 121.502 N3 C5 H8 122.500
C4 C5 H8 126.790 C5 C4 H7 126.790

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