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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

ROMP2/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1058 0.0000   0.9904 -0.4920 0.0000
C2 -1.0941 0.2851 0.0000   -0.2314 -1.1067 0.0000
C3 1.1210 0.3065 0.0000   0.7733 0.8675 0.0000
N4 -0.7412 -0.9944 0.0000   -1.2203 -0.2214 0.0000
C5 0.6370 -0.9860 0.0000   -0.5997 1.0091 0.0000
H6 -0.0124 2.1140 0.0000   1.8877 -0.9516 0.0000
H7 -2.1027 0.6629 0.0000   -0.3418 -2.1781 0.0000
H8 2.1177 0.7119 0.0000   1.5798 1.5798 0.0000
H9 1.2026 -1.9025 0.0000   -1.1687 1.9235 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3677 1.3768 2.2272 2.1867 1.0083 2.1489 2.1540 3.2398
C2 1.3677 2.2152 1.3273 2.1477 2.1249 1.0771 3.2400 3.1718
C3 1.3768 2.2152 2.2716 1.3802 2.1334 3.2434 1.0760 2.2105
N4 2.2272 1.3273 2.2716 1.3782 3.1927 2.1449 3.3294 2.1454
C5 2.1867 2.1477 1.3802 1.3782 3.1673 3.1977 2.2529 1.0769
H6 1.0083 2.1249 2.1334 3.1927 3.1673 2.5447 2.5501 4.1962
H7 2.1489 1.0771 3.2434 2.1449 3.1977 2.5447 4.2207 4.1841
H8 2.1540 3.2400 1.0760 3.3294 2.2529 2.5501 4.2207 2.7699
H9 3.2398 3.1718 2.2105 2.1454 1.0769 4.1962 4.1841 2.7699
Maximum atom distance is 4.2207Å 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 111.455 N1 C3 C5 104.962
C2 N1 C3 107.635 C2 N4 C5 105.071
C3 C5 N4 110.877
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.590 N1 C3 H8 122.376
C2 N1 H6 126.172 C3 N1 H6 126.194
C3 C5 H9 127.786 N4 C2 H7 125.955
N4 C5 H9 121.337 C5 C3 H8 132.662

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