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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

CISD/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1326   1.1326 0.0000 0.0000
N2 0.0000 1.1747 0.3631   0.3631 0.0000 1.1747
N3 0.0000 -1.1747 0.3631   0.3631 0.0000 -1.1747
C4 0.0000 0.7485 -0.8841   -0.8841 0.0000 0.7485
C5 0.0000 -0.7485 -0.8841   -0.8841 0.0000 -0.7485
H6 0.0000 0.0000 2.2051   2.2051 0.0000 0.0000
H7 0.0000 1.4021 -1.7378   -1.7378 0.0000 1.4021
H8 0.0000 -1.4021 -1.7378   -1.7378 0.0000 -1.4021
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.4043 1.4043 2.1511 2.1511 1.0724 3.1946 3.1946
N2 1.4043 2.3494 1.3180 2.2922 2.1846 2.1132 3.3248
N3 1.4043 2.3494 2.2922 1.3180 2.1846 3.3248 2.1132
C4 2.1511 1.3180 2.2922 1.4970 3.1785 1.0752 2.3139
C5 2.1511 2.2922 1.3180 1.4970 3.1785 2.3139 1.0752
H6 1.0724 2.1846 2.1846 3.1785 3.1785 4.1848 4.1848
H7 3.1946 2.1132 3.3248 1.0752 2.3139 4.1848 2.8042
H8 3.1946 3.3248 2.1132 2.3139 1.0752 4.1848 2.8042
Maximum atom distance is 4.1848Å 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 104.359 C1 N3 C5 104.359
N2 C1 N3 113.546 N2 C4 C5 108.868
N3 C5 C4 108.868
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 123.227 N2 C4 H7 123.696
N3 C1 H6 123.227 N3 C5 H8 123.696
C4 C5 H8 127.436 C5 C4 H7 127.436

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