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Geometry for C3H4N2 (4H-Imidazole) 1A' CS

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 INChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.2212 0.3609 0.0000   1.1478 -0.5516 0.0000
C2 0.0000 1.1721 0.0000   -0.1875 -1.1570 0.0000
N3 1.1365 0.5180 0.0000   -1.2048 -0.3295 0.0000
C4 0.7463 -0.9279 0.0000   -0.5883 1.0354 0.0000
C5 -0.7789 -0.8802 0.0000   0.9097 0.7443 0.0000
H6 -0.0798 2.2523 0.0000   -0.2814 -2.2361 0.0000
H7 1.1612 -1.4289 0.8858   -0.9177 1.5962 0.8858
H8 1.1612 -1.4289 -0.8858   -0.9177 1.5962 -0.8858
H9 -1.4541 -1.7305 0.0000   1.7122 1.4757 0.0000
Atom - Atom Distances (Å)
  N1 C2 N3 C4 C5 H6 H7 H8 H9
N1 1.4661 2.3630 2.3521 1.3176 2.2091 3.1087 3.1087 2.1044
C2 1.4661 1.3113 2.2287 2.1952 1.0831 2.9830 2.9830 3.2465
N3 2.3630 1.3113 1.4977 2.3715 2.1184 2.1391 2.1391 3.4304
C4 2.3521 2.2287 1.4977 1.5260 3.2858 1.0990 1.0990 2.3422
C5 1.3176 2.1952 2.3715 1.5260 3.2096 2.2022 2.2022 1.0858
H6 2.2091 1.0831 2.1184 3.2858 3.2096 3.9845 3.9845 4.2133
H7 3.1087 2.9830 2.1391 1.0990 2.2022 3.9845 1.7716 2.7777
H8 3.1087 2.9830 2.1391 1.0990 2.2022 3.9845 1.7716 2.7777
H9 2.1044 3.2465 3.4304 2.3422 1.0858 4.2133 2.7777 2.7777
Maximum atom distance is 4.2133Å between atoms H6 and H9.
picture of 4H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N3 116.483 N1 C5 C4 111.405
C2 N1 C5 103.980 C2 N3 C4 104.819
N3 C4 C5 103.313
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 119.367 N1 C5 H9 121.934
N3 C2 H6 124.149 N3 C4 H7 109.984
N3 C4 H8 109.984 C4 C5 H9 126.662
C5 C4 H7 113.052 C5 C4 H8 113.052
H7 C4 H8 107.418

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