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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

HF/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 1.0893   0.0000 1.0893 0.0000
N2 0.0000 1.1440 0.3660   1.1440 0.3660 0.0000
N3 0.0000 -1.1440 0.3660   -1.1440 0.3660 0.0000
C4 0.0000 0.7367 -0.8665   0.7367 -0.8665 0.0000
C5 0.0000 -0.7367 -0.8665   -0.7367 -0.8665 0.0000
H6 0.0000 0.0000 2.1584   0.0000 2.1584 0.0000
H7 0.0000 1.3965 -1.7097   1.3965 -1.7097 0.0000
H8 0.0000 -1.3965 -1.7097   -1.3965 -1.7097 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.3535 1.3535 2.0900 2.0900 1.0691 3.1281 3.1281
N2 1.3535 2.2879 1.2980 2.2485 2.1264 2.0910 3.2806
N3 1.3535 2.2879 2.2485 1.2980 2.1264 3.2806 2.0910
C4 2.0900 1.2980 2.2485 1.4733 3.1133 1.0707 2.2937
C5 2.0900 2.2485 1.2980 1.4733 3.1133 2.2937 1.0707
H6 1.0691 2.1264 2.1264 3.1133 3.1133 4.1125 4.1125
H7 3.1281 2.0910 3.2806 1.0707 2.2937 4.1125 2.7930
H8 3.1281 3.2806 2.0910 2.2937 1.0707 4.1125 2.7930
Maximum atom distance is 4.1125Å 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 104.020 C1 N3 C5 104.020
N2 C1 N3 115.387 N2 C4 C5 108.287
N3 C5 C4 108.287
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 122.307 N2 C4 H7 123.668
N3 C1 H6 122.307 N3 C5 H8 123.668
C4 C5 H8 128.045 C5 C4 H7 128.045

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