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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

PBEPBEultrafine/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0983   1.0983 0.0000 0.0000
N2 0.0000 1.1715 0.3733   0.3733 0.0000 1.1715
N3 0.0000 -1.1715 0.3733   0.3733 0.0000 -1.1715
C4 0.0000 0.7376 -0.8779   -0.8779 0.0000 0.7376
C5 0.0000 -0.7376 -0.8779   -0.8779 0.0000 -0.7376
H6 0.0000 0.0000 2.1873   2.1873 0.0000 0.0000
H7 0.0000 1.4106 -1.7347   -1.7347 0.0000 1.4106
H8 0.0000 -1.4106 -1.7347   -1.7347 0.0000 -1.4106
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.3777 1.3777 2.1093 2.1093 1.0890 3.1648 3.1648
N2 1.3777 2.3430 1.3243 2.2826 2.1593 2.1216 3.3334
N3 1.3777 2.3430 2.2826 1.3243 2.1593 3.3334 2.1216
C4 2.1093 1.3243 2.2826 1.4753 3.1527 1.0895 2.3128
C5 2.1093 2.2826 1.3243 1.4753 3.1527 2.3128 1.0895
H6 1.0890 2.1593 2.1593 3.1527 3.1527 4.1679 4.1679
H7 3.1648 2.1216 3.3334 1.0895 2.3128 4.1679 2.8212
H8 3.1648 3.3334 2.1216 2.3128 1.0895 4.1679 2.8212
Maximum atom distance is 4.1679Å 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 102.626 C1 N3 C5 102.626
N2 C1 N3 116.499 N2 C4 C5 109.124
N3 C5 C4 109.124
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 121.750 N2 C4 H7 122.729
N3 C1 H6 121.750 N3 C5 H8 122.729
C4 C5 H8 128.147 C5 C4 H7 128.147

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