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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

B1B95/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1172   1.1172 0.0000 0.0000
N2 0.0000 1.1710 0.3713   0.3713 0.0000 1.1710
N3 0.0000 -1.1710 0.3713   0.3713 0.0000 -1.1710
C4 0.0000 0.7385 -0.8856   -0.8856 0.0000 0.7385
C5 0.0000 -0.7385 -0.8856   -0.8856 0.0000 -0.7385
H6 0.0000 0.0000 2.1924   2.1924 0.0000 0.0000
H7 0.0000 1.4033 -1.7330   -1.7330 0.0000 1.4033
H8 0.0000 -1.4033 -1.7330   -1.7330 0.0000 -1.4033
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.3883 1.3883 2.1346 2.1346 1.0753 3.1769 3.1769
N2 1.3883 2.3420 1.3292 2.2860 2.1651 2.1170 3.3249
N3 1.3883 2.3420 2.2860 1.3292 2.1651 3.3249 2.1170
C4 2.1346 1.3292 2.2860 1.4770 3.1654 1.0770 2.3033
C5 2.1346 2.2860 1.3292 1.4770 3.1654 2.3033 1.0770
H6 1.0753 2.1651 2.1651 3.1654 3.1654 4.1687 4.1687
H7 3.1769 2.1170 3.3249 1.0770 2.3033 4.1687 2.8066
H8 3.1769 3.3249 2.1170 2.3033 1.0770 4.1687 2.8066
Maximum atom distance is 4.1687Å 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 103.510 C1 N3 C5 103.510
N2 C1 N3 115.008 N2 C4 C5 108.986
N3 C5 C4 108.986
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 122.496 N2 C4 H7 122.899
N3 C1 H6 122.496 N3 C5 H8 122.899
C4 C5 H8 128.115 C5 C4 H7 128.115

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