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Geometry for (2H-Imidazole) 1A1 C2V

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

TPSSh/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1478   1.1478 0.0000 0.0000
N2 0.0000 1.0910 0.2849   0.2849 1.0910 0.0000
N3 0.0000 -1.0910 0.2849   0.2849 -1.0910 0.0000
C4 0.0000 0.7461 -0.9147   -0.9147 0.7461 0.0000
C5 0.0000 -0.7461 -0.9147   -0.9147 -0.7461 0.0000
H6 -0.8880 0.0000 1.7754   1.7754 0.0000 -0.8880
H7 0.8880 0.0000 1.7754   1.7754 0.0000 0.8880
H8 0.0000 1.4553 -1.7252   -1.7252 1.4553 0.0000
H9 0.0000 -1.4553 -1.7252   -1.7252 -1.4553 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3909 1.3909 2.1932 2.1932 1.0874 1.0874 3.2205 3.2205
N2 1.3909 2.1819 1.2482 2.1941 2.0494 2.0494 2.0428 3.2440
N3 1.3909 2.1819 2.1941 1.2482 2.0494 2.0494 3.2440 2.0428
C4 2.1932 1.2482 2.1941 1.4922 2.9294 2.9294 1.0769 2.3458
C5 2.1932 2.1941 1.2482 1.4922 2.9294 2.9294 2.3458 1.0769
H6 1.0874 2.0494 2.0494 2.9294 2.9294 1.7760 3.8936 3.8936
H7 1.0874 2.0494 2.0494 2.9294 2.9294 1.7760 3.8936 3.8936
H8 3.2205 2.0428 3.2440 1.0769 2.3458 3.8936 3.8936 2.9105
H9 3.2205 3.2440 2.0428 2.3458 1.0769 3.8936 3.8936 2.9105
Maximum atom distance is 3.8936Å 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 112.301 C1 N3 C5 112.301
N2 C1 N3 103.321 N2 C4 C5 106.038
N3 C5 C4 106.038
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 110.979 N2 C1 H7 110.979
N2 C4 H8 122.777 N3 C1 H6 110.979
N3 C1 H7 110.979 N3 C5 H9 122.777
C4 C5 H9 131.185 C5 C4 H8 131.185
H6 C1 H7 109.497

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