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Geometry for C3H4N2 (1H-Imidazole) 1A' CS

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.7419 -0.9889 0.0000   -0.4873 -1.1362 0.0000
H2 -0.0067 2.1199 0.0000   1.8410 1.0511 0.0000
C3 1.1208 0.3019 0.0000   -0.2971 1.1221 0.0000
H4 2.1242 0.7116 0.0000   -0.4422 2.1962 0.0000
C5 0.6365 -0.9865 0.0000   -1.1725 0.0599 0.0000
H6 1.2038 -1.9121 0.0000   -2.2577 0.0903 0.0000
H7 -2.1100 0.6664 0.0000   1.6297 -1.4968 0.0000
C8 -1.0937 0.2835 0.0000   0.7911 -0.8067 0.0000
N9 0.0000 1.1062 0.0000   0.9589 0.5515 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 H4 C5 H6 H7 C8 N9
N1 3.1946 2.2663 3.3326 1.3785 2.1537 2.1475 1.3202 2.2226
H2 3.1946 2.1393 2.5542 3.1724 4.2098 2.5567 2.1340 1.0138
C3 2.2663 2.1393 1.0838 1.3764 2.2155 3.2513 2.2146 1.3796
H4 3.3326 2.5542 1.0838 2.2576 2.7804 4.2344 3.2463 2.1605
C5 1.3785 3.1724 1.3764 2.2576 1.0856 3.2056 2.1464 2.1874
H6 2.1537 4.2098 2.2155 2.7804 1.0856 4.1988 3.1780 3.2495
H7 2.1475 2.5567 3.2513 4.2344 3.2056 4.1988 1.0860 2.1553
C8 1.3202 2.1340 2.2146 3.2463 2.1464 3.1780 1.0860 1.3686
N9 2.2226 1.0138 1.3796 2.1605 2.1874 3.2495 2.1553 1.3686
Maximum atom distance is 4.2344Å between atoms H4 and H7.
picture of 1H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N4 69.846 N1 C3 C5 34.680
C2 N1 C3 41.974 C2 N4 C5 82.241
C3 C5 N4 20.619
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 42.047 N1 C3 H8 34.245
C2 N1 H6 102.076 C3 N1 H6 60.102
C3 C5 H9 37.519 N4 C2 H7 111.893
N4 C5 H9 58.138 C5 C3 H8 68.925

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