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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

wB97X-D/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 1.0903   0.0000 1.0903 0.0000
N2 0.0000 1.1566 0.3689   1.1566 0.3689 0.0000
N3 0.0000 -1.1566 0.3689   -1.1566 0.3689 0.0000
C4 0.0000 0.7357 -0.8696   0.7357 -0.8696 0.0000
C5 0.0000 -0.7357 -0.8696   -0.7357 -0.8696 0.0000
H6 0.0000 0.0000 2.1701   0.0000 2.1701 0.0000
H7 0.0000 1.4011 -1.7205   1.4011 -1.7205 0.0000
H8 0.0000 -1.4011 -1.7205   -1.4011 -1.7205 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8
C1 1.3631 1.3631 2.0934 2.0934 1.0798 3.1406 3.1406
N2 1.3631 2.3132 1.3080 2.2615 2.1406 2.1036 3.3026
N3 1.3631 2.3132 2.2615 1.3080 2.1406 3.3026 2.1036
C4 2.0934 1.3080 2.2615 1.4714 3.1275 1.0802 2.3000
C5 2.0934 2.2615 1.3080 1.4714 3.1275 2.3000 1.0802
H6 1.0798 2.1406 2.1406 3.1275 3.1275 4.1352 4.1352
H7 3.1406 2.1036 3.3026 1.0802 2.3000 4.1352 2.8022
H8 3.1406 3.3026 2.1036 2.3000 1.0802 4.1352 2.8022
Maximum atom distance is 4.1352Å 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 103.186 C1 N3 C5 103.186
N2 C1 N3 116.089 N2 C4 C5 108.769
N3 C5 C4 108.769
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 121.955 N2 C4 H7 123.206
N3 C1 H6 121.955 N3 C5 H8 123.206
C4 C5 H8 128.025 C5 C4 H7 128.025

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