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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

MP2=FULL/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 1.1973   1.1973 0.0000 0.0000
N2 0.0000 0.9963 0.2829   0.2829 0.9963 0.0000
N3 0.0000 -0.9963 0.2829   0.2829 -0.9963 0.0000
C4 0.0000 0.7214 -0.9445   -0.9445 0.7214 0.0000
C5 0.0000 -0.7214 -0.9445   -0.9445 -0.7214 0.0000
H6 -0.8910 0.0000 1.8175   1.8175 0.0000 -0.8910
H7 0.8910 0.0000 1.8175   1.8175 0.0000 0.8910
H8 0.0000 1.4608 -1.7227   -1.7227 1.4608 0.0000
H9 0.0000 -1.4608 -1.7227   -1.7227 -1.4608 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3523 1.3523 2.2600 2.2600 1.0856 1.0856 3.2650 3.2650
N2 1.3523 1.9926 1.2579 2.1112 2.0351 2.0351 2.0588 3.1718
N3 1.3523 1.9926 2.1112 1.2579 2.0351 2.0351 3.1718 2.0588
C4 2.2600 1.2579 2.1112 1.4427 2.9905 2.9905 1.0735 2.3168
C5 2.2600 2.1112 1.2579 1.4427 2.9905 2.9905 2.3168 1.0735
H6 1.0856 2.0351 2.0351 2.9905 2.9905 1.7820 3.9321 3.9321
H7 1.0856 2.0351 2.0351 2.9905 2.9905 1.7820 3.9321 3.9321
H8 3.2650 2.0588 3.1718 1.0735 2.3168 3.9321 3.9321 2.9215
H9 3.2650 3.1718 2.0588 2.3168 1.0735 3.9321 3.9321 2.9215
Maximum atom distance is 3.9321Å 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 119.917 C1 N3 C5 119.917
N2 C1 N3 94.915 N2 C4 C5 102.626
N3 C5 C4 102.626
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 112.724 N2 C1 H7 112.724
N2 C4 H8 123.839 N3 C1 H6 112.724
N3 C1 H7 112.724 N3 C5 H9 123.839
C4 C5 H9 133.534 C5 C4 H8 133.534
H6 C1 H7 110.314

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