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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

MP2/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0803   1.0803 0.0000 0.0000
N2 0.0000 1.1639 0.3704   0.3704 0.0000 1.1639
N3 0.0000 -1.1639 0.3704   0.3704 0.0000 -1.1639
C4 0.0000 0.7174 -0.8653   -0.8653 0.0000 0.7174
C5 0.0000 -0.7174 -0.8653   -0.8653 0.0000 -0.7174
H6 0.0000 0.0000 2.1617   2.1617 0.0000 0.0000
H7 0.0000 1.3779 -1.7222   -1.7222 0.0000 1.3779
H8 0.0000 -1.3779 -1.7222   -1.7222 0.0000 -1.3779
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.3633 1.3633 2.0736 2.0736 1.0814 3.1229 3.1229
N2 1.3633 2.3277 1.3139 2.2508 2.1362 2.1035 3.2923
N3 1.3633 2.3277 2.2508 1.3139 2.1362 3.2923 2.1035
C4 2.0736 1.3139 2.2508 1.4347 3.1109 1.0819 2.2637
C5 2.0736 2.2508 1.3139 1.4347 3.1109 2.2637 1.0819
H6 1.0814 2.1362 2.1362 3.1109 3.1109 4.1211 4.1211
H7 3.1229 2.1035 3.2923 1.0819 2.2637 4.1211 2.7558
H8 3.1229 3.2923 2.1035 2.2637 1.0819 4.1211 2.7558
Maximum atom distance is 4.1211Å 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 101.515 C1 N3 C5 101.515
N2 C1 N3 117.237 N2 C4 C5 109.866
N3 C5 C4 109.866
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 121.382 N2 C4 H7 122.507
N3 C1 H6 121.382 N3 C5 H8 122.507
C4 C5 H8 127.627 C5 C4 H7 127.627

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