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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1035 0.0000   0.9824 -0.5024 0.0000
C2 -1.0907 0.2836 0.0000   -0.2442 -1.1002 0.0000
C3 1.1188 0.3055 0.0000   0.7814 0.8570 0.0000
N4 -0.7405 -0.9929 0.0000   -1.2211 -0.2072 0.0000
C5 0.6348 -0.9828 0.0000   -0.5860 1.0127 0.0000
H6 -0.0102 2.1153 0.0000   1.8787 -0.9723 0.0000
H7 -2.1035 0.6633 0.0000   -0.3672 -2.1748 0.0000
H8 2.1183 0.7136 0.0000   1.5998 1.5611 0.0000
H9 1.2016 -1.9037 0.0000   -1.1478 1.9366 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3645 1.3742 2.2233 2.1807 1.0119 2.1490 2.1539 3.2383
C2 1.3645 2.2096 1.3236 2.1404 2.1267 1.0816 3.2377 3.1684
C3 1.3742 2.2096 2.2678 1.3763 2.1331 3.2420 1.0796 2.2107
N4 2.2233 1.3236 2.2678 1.3753 3.1929 2.1449 3.3294 2.1450
C5 2.1807 2.1404 1.3763 1.3753 3.1646 3.1950 2.2536 1.0813
H6 1.0119 2.1267 2.1331 3.1929 3.1646 2.5476 2.5487 4.1977
H7 2.1490 1.0816 3.2420 2.1449 3.1950 2.5476 4.2221 4.1848
H8 2.1539 3.2377 1.0796 3.3294 2.2536 2.5487 4.2221 2.7732
H9 3.2383 3.1684 2.2107 2.1450 1.0813 4.1977 4.1848 2.7732
Maximum atom distance is 4.2221Å 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 111.588 N1 C3 C5 104.910
C2 N1 C3 107.571 C2 N4 C5 104.926
C3 C5 N4 111.006
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.516 N1 C3 H8 122.296
C2 N1 H6 126.353 C3 N1 H6 126.076
C3 C5 H9 127.801 N4 C2 H7 125.896
N4 C5 H9 121.194 C5 C3 H8 132.794

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