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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

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1020 0.0000   0.9804 0.5032 0.0000
C2 -1.0858 0.2806 0.0000   0.7454 -0.8379 0.0000
C3 1.1160 0.2997 0.0000   -0.2430 1.1297 0.0000
N4 -0.7397 -0.9827 0.0000   -0.5364 -1.1068 0.0000
C5 0.6322 -0.9809 0.0000   -1.1614 0.1145 0.0000
H6 -0.0073 2.1081 0.0000   1.8788 0.9562 0.0000
H7 -2.0982 0.6597 0.0000   1.5450 -1.5655 0.0000
H8 2.1156 0.7056 0.0000   -0.3384 2.2043 0.0000
H9 1.1936 -1.9045 0.0000   -2.2393 0.1922 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3615 1.3745 2.2120 2.1767 1.0061 2.1444 2.1524 3.2347
C2 1.3615 2.2019 1.3098 2.1314 2.1220 1.0811 3.2295 3.1575
C3 1.3745 2.2019 2.2557 1.3689 2.1289 3.2344 1.0788 2.2055
N4 2.2120 1.3098 2.2557 1.3720 3.1763 2.1314 3.3171 2.1418
C5 2.1767 2.1314 1.3689 1.3720 3.1545 3.1854 2.2460 1.0808
H6 1.0061 2.1220 2.1289 3.1763 3.1545 2.5436 2.5443 4.1884
H7 2.1444 1.0811 3.2344 2.1314 3.1854 2.5436 4.2141 4.1726
H8 2.1524 3.2295 1.0788 3.3171 2.2460 2.5443 4.2141 2.7681
H9 3.2347 3.1575 2.2055 2.1418 1.0808 4.1884 4.1726 2.7681
Maximum atom distance is 4.2141Å 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 111.787 N1 C3 C5 105.016
C2 N1 C3 107.181 C2 N4 C5 105.248
C3 C5 N4 110.769
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.364 N1 C3 H8 122.187
C2 N1 H6 126.692 C3 N1 H6 126.128
C3 C5 H9 128.013 N4 C2 H7 125.849
N4 C5 H9 121.219 C5 C3 H8 132.797

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