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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

MP2=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.0981 0.0000   0.9957 0.4631 0.0000
C2 -1.0851 0.2827 0.0000   0.7140 -0.8646 0.0000
C3 1.1120 0.3044 0.0000   -0.1929 1.1367 0.0000
N4 -0.7359 -0.9870 0.0000   -0.5846 -1.0835 0.0000
C5 0.6311 -0.9799 0.0000   -1.1547 0.1590 0.0000
H6 -0.0120 2.1008 0.0000   1.9099 0.8751 0.0000
H7 -2.0875 0.6607 0.0000   1.4794 -1.6141 0.0000
H8 2.1038 0.7053 0.0000   -0.2477 2.2050 0.0000
H9 1.1984 -1.8885 0.0000   -2.2177 0.2902 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3573 1.3662 2.2112 2.1718 1.0028 2.1328 2.1401 3.2181
C2 1.3573 2.1972 1.3169 2.1306 2.1112 1.0713 3.2167 3.1509
C3 1.3662 2.1972 2.2544 1.3714 2.1191 3.2193 1.0697 2.1946
N4 2.2112 1.3169 2.2544 1.3670 3.1716 2.1312 3.3056 2.1340
C5 2.1718 2.1306 1.3714 1.3670 3.1471 3.1753 2.2380 1.0711
H6 1.0028 2.1112 2.1191 3.1716 3.1471 2.5262 2.5345 4.1689
H7 2.1328 1.0713 3.2193 2.1312 3.1753 2.5262 4.1915 4.1588
H8 2.1401 3.2167 1.0697 3.3056 2.2380 2.5345 4.1915 2.7472
H9 3.2181 3.1509 2.1946 2.1340 1.0711 4.1689 4.1588 2.7472
Maximum atom distance is 4.1915Å between atoms H7 and H8.
picture of 1H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N4 111.547 N1 C3 C5 104.988
C2 N1 C3 107.558 C2 N4 C5 105.080
C3 C5 N4 110.826
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.415 N1 C3 H8 122.475
C2 N1 H6 126.241 C3 N1 H6 126.201
C3 C5 H9 127.491 N4 C2 H7 126.038
N4 C5 H9 121.684 C5 C3 H8 132.537

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