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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

PBE1PBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1007 0.0000   0.9752 -0.5105 0.0000
C2 -1.0846 0.2807 0.0000   -0.2543 -1.0911 0.0000
C3 1.1157 0.3009 0.0000   0.7840 0.8490 0.0000
N4 -0.7397 -0.9839 0.0000   -1.2148 -0.1991 0.0000
C5 0.6314 -0.9802 0.0000   -0.5757 1.0140 0.0000
H6 -0.0102 2.1085 0.0000   1.8633 -0.9868 0.0000
H7 -2.0976 0.6614 0.0000   -0.3867 -2.1652 0.0000
H8 2.1158 0.7077 0.0000   1.6082 1.5464 0.0000
H9 1.1952 -1.9035 0.0000   -1.1322 1.9417 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3597 1.3728 2.2120 2.1746 1.0078 2.1431 2.1520 3.2333
C2 1.3597 2.2005 1.3108 2.1295 2.1201 1.0822 3.2288 3.1573
C3 1.3728 2.2005 2.2569 1.3696 2.1295 3.2335 1.0797 2.2058
N4 2.2120 1.3108 2.2569 1.3711 3.1773 2.1333 3.3190 2.1424
C5 2.1746 2.1295 1.3696 1.3711 3.1546 3.1847 2.2478 1.0818
H6 1.0078 2.1201 2.1295 3.1773 3.1546 2.5399 2.5460 4.1891
H7 2.1431 1.0822 3.2335 2.1333 3.1847 2.5399 4.2137 4.1740
H8 2.1520 3.2288 1.0797 3.3190 2.2478 2.5460 4.2137 2.7687
H9 3.2333 3.1573 2.2058 2.1424 1.0818 4.1891 4.1740 2.7687
Maximum atom distance is 4.2137Å 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 111.835 N1 C3 C5 104.926
C2 N1 C3 107.275 C2 N4 C5 105.100
C3 C5 N4 110.864
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.313 N1 C3 H8 122.229
C2 N1 H6 126.511 C3 N1 H6 126.214
C3 C5 H9 127.876 N4 C2 H7 125.852
N4 C5 H9 121.260 C5 C3 H8 132.845

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