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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1017 0.0000   0.9806 -0.5023 0.0000
C2 -1.0891 0.2827 0.0000   -0.2449 -1.0983 0.0000
C3 1.1165 0.2969 0.0000   0.7733 0.8583 0.0000
N4 -0.7398 -0.9798 0.0000   -1.2094 -0.2117 0.0000
C5 0.6352 -0.9826 0.0000   -0.5850 1.0133 0.0000
H6 -0.0086 2.1063 0.0000   1.8707 -0.9679 0.0000
H7 -2.0975 0.6615 0.0000   -0.3674 -2.1685 0.0000
H8 2.1135 0.6979 0.0000   1.5847 1.5630 0.0000
H9 1.1962 -1.9012 0.0000   -1.1468 1.9314 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3627 1.3763 2.2091 2.1789 1.0046 2.1432 2.1518 3.2324
C2 1.3627 2.2056 1.3100 2.1388 2.1196 1.0772 3.2295 3.1611
C3 1.3763 2.2056 2.2529 1.3670 2.1306 3.2346 1.0747 2.1996
N4 2.2091 1.3100 2.2529 1.3750 3.1715 2.1301 3.3100 2.1440
C5 2.1789 2.1388 1.3670 1.3750 3.1553 3.1892 2.2383 1.0764
H6 1.0046 2.1196 2.1306 3.1715 3.1553 2.5398 2.5470 4.1847
H7 2.1432 1.0772 3.2346 2.1301 3.1892 2.5398 4.2112 4.1732
H8 2.1518 3.2295 1.0747 3.3100 2.2383 2.5470 4.2112 2.7563
H9 3.2324 3.1611 2.1996 2.1440 1.0764 4.1847 4.1732 2.7563
Maximum atom distance is 4.2112Å 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 111.475 N1 C3 C5 105.172
C2 N1 C3 107.274 C2 N4 C5 105.582
C3 C5 N4 110.498
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.471 N1 C3 H8 122.305
C2 N1 H6 126.448 C3 N1 H6 126.278
C3 C5 H9 127.974 N4 C2 H7 126.054
N4 C5 H9 121.528 C5 C3 H8 132.523

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