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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1034 0.0000   0.9690 0.5278 0.0000
C2 -1.0901 0.2816 0.0000   0.7688 -0.8226 0.0000
C3 1.1180 0.2975 0.0000   -0.2736 1.1241 0.0000
N4 -0.7405 -0.9812 0.0000   -0.5074 -1.1196 0.0000
C5 0.6355 -0.9825 0.0000   -1.1668 0.0881 0.0000
H6 -0.0085 2.1099 0.0000   1.8569 1.0019 0.0000
H7 -2.1003 0.6592 0.0000   1.5836 -1.5290 0.0000
H8 2.1164 0.6989 0.0000   -0.3987 2.1928 0.0000
H9 1.1952 -1.9033 0.0000   -2.2431 0.1391 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3652 1.3782 2.2122 2.1806 1.0065 2.1467 2.1547 3.2355
C2 1.3652 2.2082 1.3103 2.1391 2.1243 1.0784 3.2335 3.1617
C3 1.3782 2.2082 2.2559 1.3679 2.1340 3.2386 1.0760 2.2021
N4 2.2122 1.3103 2.2559 1.3760 3.1766 2.1306 3.3142 2.1441
C5 2.1806 2.1391 1.3679 1.3760 3.1588 3.1905 2.2405 1.0775
H6 1.0065 2.1243 2.1340 3.1766 3.1588 2.5457 2.5507 4.1898
H7 2.1467 1.0784 3.2386 2.1306 3.1905 2.5457 4.2168 4.1745
H8 2.1547 3.2335 1.0760 3.3142 2.2405 2.5507 4.2168 2.7604
H9 3.2355 3.1617 2.2021 2.1441 1.0775 4.1898 4.1745 2.7604
Maximum atom distance is 4.2168Å 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 111.536 N1 C3 C5 105.131
C2 N1 C3 107.202 C2 N4 C5 105.533
C3 C5 N4 110.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.495 N1 C3 H8 122.312
C2 N1 H6 126.531 C3 N1 H6 126.267
C3 C5 H9 128.051 N4 C2 H7 125.969
N4 C5 H9 121.351 C5 C3 H8 132.557

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