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Geometry for C3H4N2 (2H-Imidazole) 1A1 C2V

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 INChIKey=ACVSHQGHCWUJFU-UHFFFAOYSA-N

B3LYPultrafine/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 1.2184   1.2184 0.0000 0.0000
N2 0.0000 0.9980 0.2815   0.2815 0.9980 0.0000
N3 0.0000 -0.9980 0.2815   0.2815 -0.9980 0.0000
C4 0.0000 0.7389 -0.9533   -0.9533 0.7389 0.0000
C5 0.0000 -0.7389 -0.9533   -0.9533 -0.7389 0.0000
H6 -0.8977 0.0000 1.8428   1.8428 0.0000 -0.8977
H7 0.8977 0.0000 1.8428   1.8428 0.0000 0.8977
H8 0.0000 1.4671 -1.7485   -1.7485 1.4671 0.0000
H9 0.0000 -1.4671 -1.7485   -1.7485 -1.4671 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3689 1.3689 2.2940 2.2940 1.0934 1.0934 3.3099 3.3099
N2 1.3689 1.9960 1.2617 2.1311 2.0590 2.0590 2.0835 3.1933
N3 1.3689 1.9960 2.1311 1.2617 2.0590 2.0590 3.1933 2.0835
C4 2.2940 1.2617 2.1311 1.4779 3.0282 3.0282 1.0782 2.3450
C5 2.2940 2.1311 1.2617 1.4779 3.0282 3.0282 2.3450 1.0782
H6 1.0934 2.0590 2.0590 3.0282 3.0282 1.7953 3.9819 3.9819
H7 1.0934 2.0590 2.0590 3.0282 3.0282 1.7953 3.9819 3.9819
H8 3.3099 2.0835 3.1933 1.0782 2.3450 3.9819 3.9819 2.9342
H9 3.3099 3.1933 2.0835 2.3450 1.0782 3.9819 3.9819 2.9342
Maximum atom distance is 3.9819Å between atoms H6 and H8.
picture of 2H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C4 121.344 C1 N3 C5 121.344
N2 C1 N3 93.613 N2 C4 C5 101.849
N3 C5 C4 101.849
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.007 N2 C1 H7 113.007
N2 C4 H8 125.671 N3 C1 H6 113.007
N3 C1 H7 113.007 N3 C5 H9 125.671
C4 C5 H9 132.479 C5 C4 H8 132.479
H6 C1 H7 110.359

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