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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

PBEPBEultrafine/6-311+G(3df,2p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2020   1.2020 0.0000 0.0000
N2 0.0000 0.9967 0.2834   0.2834 0.9967 0.0000
N3 0.0000 -0.9967 0.2834   0.2834 -0.9967 0.0000
C4 0.0000 0.7271 -0.9500   -0.9500 0.7271 0.0000
C5 0.0000 -0.7271 -0.9500   -0.9500 -0.7271 0.0000
H6 -0.8949 0.0000 1.8458   1.8458 0.0000 -0.8949
H7 0.8949 0.0000 1.8458   1.8458 0.0000 0.8949
H8 0.0000 1.4819 -1.7358   -1.7358 1.4819 0.0000
H9 0.0000 -1.4819 -1.7358   -1.7358 -1.4819 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3554 1.3554 2.2715 2.2715 1.1024 1.1024 3.2904 3.2904
N2 1.3554 1.9934 1.2625 2.1196 2.0580 2.0580 2.0766 3.1969
N3 1.3554 1.9934 2.1196 1.2625 2.0580 2.0580 3.1969 2.0766
C4 2.2715 1.2625 2.1196 1.4542 3.0242 3.0242 1.0895 2.3446
C5 2.2715 2.1196 1.2625 1.4542 3.0242 3.0242 2.3446 1.0895
H6 1.1024 2.0580 2.0580 3.0242 3.0242 1.7899 3.9780 3.9780
H7 1.1024 2.0580 2.0580 3.0242 3.0242 1.7899 3.9780 3.9780
H8 3.2904 2.0766 3.1969 1.0895 2.3446 3.9780 3.9780 2.9638
H9 3.2904 3.1969 2.0766 2.3446 1.0895 3.9780 3.9780 2.9638
Maximum atom distance is 3.9780Å 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 120.337 C1 N3 C5 120.337
N2 C1 N3 94.669 N2 C4 C5 102.329
N3 C5 C4 102.329
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.314 N2 C1 H7 113.314
N2 C4 H8 123.824 N3 C1 H6 113.314
N3 C1 H7 113.314 N3 C5 H9 123.824
C4 C5 H9 133.847 C5 C4 H8 133.847
H6 C1 H7 108.539

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