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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

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1019 0.0000   0.9738 0.5157 0.0000
C2 -1.0882 0.2822 0.0000   0.7587 -0.8297 0.0000
C3 1.1162 0.2974 0.0000   -0.2596 1.1256 0.0000
N4 -0.7400 -0.9807 0.0000   -0.5204 -1.1129 0.0000
C5 0.6346 -0.9819 0.0000   -1.1647 0.1013 0.0000
H6 -0.0084 2.1065 0.0000   1.8655 0.9785 0.0000
H7 -2.0967 0.6611 0.0000   1.5655 -1.5435 0.0000
H8 2.1133 0.6986 0.0000   -0.3717 2.1945 0.0000
H9 1.1962 -1.9004 0.0000   -2.2392 0.1677 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3624 1.3759 2.2102 2.1783 1.0047 2.1426 2.1514 3.2318
C2 1.3624 2.2045 1.3100 2.1368 2.1200 1.0773 3.2285 3.1595
C3 1.3759 2.2045 2.2537 1.3670 2.1302 3.2335 1.0748 2.1993
N4 2.2102 1.3100 2.2537 1.3745 3.1727 2.1299 3.3108 2.1435
C5 2.1783 2.1368 1.3670 1.3745 3.1547 3.1874 2.2385 1.0766
H6 1.0047 2.1200 2.1302 3.1727 3.1547 2.5398 2.5463 4.1841
H7 2.1426 1.0773 3.2335 2.1299 3.1874 2.5398 4.2102 4.1719
H8 2.1514 3.2285 1.0748 3.3108 2.2385 2.5463 4.2102 2.7561
H9 3.2318 3.1595 2.1993 2.1435 1.0766 4.1841 4.1719 2.7561
Maximum atom distance is 4.2102Å 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 111.571 N1 C3 C5 105.151
C2 N1 C3 107.231 C2 N4 C5 105.468
C3 C5 N4 110.579
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.416 N1 C3 H8 122.302
C2 N1 H6 126.511 C3 N1 H6 126.258
C3 C5 H9 127.926 N4 C2 H7 126.013
N4 C5 H9 121.495 C5 C3 H8 132.548

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