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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

B2PLYP=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1052 0.0000   0.9818 0.5075 0.0000
C2 -1.0891 0.2816 0.0000   0.7503 -0.8382 0.0000
C3 1.1193 0.3007 0.0000   -0.2468 1.1324 0.0000
N4 -0.7424 -0.9864 0.0000   -0.5354 -1.1124 0.0000
C5 0.6350 -0.9829 0.0000   -1.1647 0.1128 0.0000
H6 -0.0077 2.1108 0.0000   1.8787 0.9624 0.0000
H7 -2.0997 0.6602 0.0000   1.5506 -1.5621 0.0000
H8 2.1175 0.7054 0.0000   -0.3456 2.2050 0.0000
H9 1.1959 -1.9044 0.0000   -2.2409 0.1879 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3654 1.3784 2.2195 2.1825 1.0056 2.1463 2.1549 3.2385
C2 1.3654 2.2084 1.3146 2.1381 2.1249 1.0791 3.2345 3.1622
C3 1.3784 2.2084 2.2633 1.3719 2.1323 3.2389 1.0771 2.2064
N4 2.2195 1.3146 2.2633 1.3774 3.1832 2.1339 3.3228 2.1446
C5 2.1825 2.1381 1.3719 1.3774 3.1597 3.1903 2.2468 1.0788
H6 1.0056 2.1249 2.1323 3.1832 3.1597 2.5457 2.5478 4.1917
H7 2.1463 1.0791 3.2389 2.1339 3.1903 2.5457 4.2174 4.1758
H8 2.1549 3.2345 1.0771 3.3228 2.2468 2.5478 4.2174 2.7678
H9 3.2385 3.1622 2.2064 2.1446 1.0788 4.1917 4.1758 2.7678
Maximum atom distance is 4.2174Å 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 111.804 N1 C3 C5 105.036
C2 N1 C3 107.196 C2 N4 C5 105.144
C3 C5 N4 110.820
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.367 N1 C3 H8 122.220
C2 N1 H6 126.659 C3 N1 H6 126.145
C3 C5 H9 127.999 N4 C2 H7 125.829
N4 C5 H9 121.181 C5 C3 H8 132.743

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