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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0909   0.0000 1.0909 0.0000
N2 0.0000 1.1671 0.3722   1.1671 0.3722 0.0000
N3 0.0000 -1.1671 0.3722   -1.1671 0.3722 0.0000
C4 0.0000 0.7357 -0.8730   0.7357 -0.8730 0.0000
C5 0.0000 -0.7357 -0.8730   -0.7357 -0.8730 0.0000
H6 0.0000 0.0000 2.1756   0.0000 2.1756 0.0000
H7 0.0000 1.4049 -1.7274   1.4049 -1.7274 0.0000
H8 0.0000 -1.4049 -1.7274   -1.4049 -1.7274 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.3706 1.3706 2.0972 2.0972 1.0847 3.1491 3.1491
N2 1.3706 2.3341 1.3178 2.2740 2.1481 2.1130 3.3201
N3 1.3706 2.3341 2.2740 1.3178 2.1481 3.3201 2.1130
C4 2.0972 1.3178 2.2740 1.4713 3.1361 1.0853 2.3048
C5 2.0972 2.2740 1.3178 1.4713 3.1361 2.3048 1.0853
H6 1.0847 2.1481 2.1481 3.1361 3.1361 4.1481 4.1481
H7 3.1491 2.1130 3.3201 1.0853 2.3048 4.1481 2.8098
H8 3.1491 3.3201 2.1130 2.3048 1.0853 4.1481 2.8098
Maximum atom distance is 4.1481Å 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 102.518 C1 N3 C5 102.518
N2 C1 N3 116.747 N2 C4 C5 109.109
N3 C5 C4 109.109
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 121.627 N2 C4 H7 122.819
N3 C1 H6 121.627 N3 C5 H8 122.819
C4 C5 H8 128.072 C5 C4 H7 128.072

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