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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

B3LYP/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 1.0959   0.0000 1.0959 0.0000
N2 0.0000 1.1585 0.3697   1.1585 0.3697 0.0000
N3 0.0000 -1.1585 0.3697   -1.1585 0.3697 0.0000
C4 0.0000 0.7388 -0.8731   0.7388 -0.8731 0.0000
C5 0.0000 -0.7388 -0.8731   -0.7388 -0.8731 0.0000
H6 0.0000 0.0000 2.1758   0.0000 2.1758 0.0000
H7 0.0000 1.4043 -1.7246   1.4043 -1.7246 0.0000
H8 0.0000 -1.4043 -1.7246   -1.4043 -1.7246 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.3673 1.3673 2.1030 2.1030 1.0800 3.1507 3.1507
N2 1.3673 2.3170 1.3117 2.2681 2.1458 2.1087 3.3097
N3 1.3673 2.3170 2.2681 1.3117 2.1458 3.3097 2.1087
C4 2.1030 1.3117 2.2681 1.4776 3.1372 1.0807 2.3061
C5 2.1030 2.2681 1.3117 1.4776 3.1372 2.3061 1.0807
H6 1.0800 2.1458 2.1458 3.1372 3.1372 4.1455 4.1455
H7 3.1507 2.1087 3.3097 1.0807 2.3061 4.1455 2.8086
H8 3.1507 3.3097 2.1087 2.3061 1.0807 4.1455 2.8086
Maximum atom distance is 4.1455Å 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 103.420 C1 N3 C5 103.420
N2 C1 N3 115.839 N2 C4 C5 108.661
N3 C5 C4 108.661
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 122.080 N2 C4 H7 123.331
N3 C1 H6 122.080 N3 C5 H8 123.331
C4 C5 H8 128.008 C5 C4 H7 128.008

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