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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

CCSD(T)/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2147   1.2147 0.0000 0.0000
N2 0.0000 0.9976 0.2840   0.2840 0.9976 0.0000
N3 0.0000 -0.9976 0.2840   0.2840 -0.9976 0.0000
C4 0.0000 0.7289 -0.9560   -0.9560 0.7289 0.0000
C5 0.0000 -0.7289 -0.9560   -0.9560 -0.7289 0.0000
H6 -0.8963 0.0000 1.8378   1.8378 0.0000 -0.8963
H7 0.8963 0.0000 1.8378   1.8378 0.0000 0.8963
H8 0.0000 1.4785 -1.7337   -1.7337 1.4785 0.0000
H9 0.0000 -1.4785 -1.7337   -1.7337 -1.4785 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3643 1.3643 2.2898 2.2898 1.0917 1.0917 3.2983 3.2983
N2 1.3643 1.9952 1.2688 2.1256 2.0525 2.0525 2.0742 3.1941
N3 1.3643 1.9952 2.1256 1.2688 2.0525 2.0525 3.1941 2.0742
C4 2.2898 1.2688 2.1256 1.4577 3.0233 3.0233 1.0802 2.3404
C5 2.2898 2.1256 1.2688 1.4577 3.0233 3.0233 2.3404 1.0802
H6 1.0917 2.0525 2.0525 3.0233 3.0233 1.7927 3.9680 3.9680
H7 1.0917 2.0525 2.0525 3.0233 3.0233 1.7927 3.9680 3.9680
H8 3.2983 2.0742 3.1941 1.0802 2.3404 3.9680 3.9680 2.9571
H9 3.2983 3.1941 2.0742 2.3404 1.0802 3.9680 3.9680 2.9571
Maximum atom distance is 3.9680Å 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 120.785 C1 N3 C5 120.785
N2 C1 N3 93.975 N2 C4 C5 102.228
N3 C5 C4 102.228
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 112.917 N2 C1 H7 112.917
N2 C4 H8 123.821 N3 C1 H6 112.917
N3 C1 H7 112.917 N3 C5 H9 123.821
C4 C5 H9 133.951 C5 C4 H8 133.951
H6 C1 H7 110.385

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