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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

ROMP2/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1260 0.0000   0.9681 -0.5750 0.0000
C2 -1.1163 0.2913 0.0000   -0.3196 -1.1085 0.0000
C3 1.1371 0.3023 0.0000   0.8406 0.8233 0.0000
N4 -0.7601 -1.0077 0.0000   -1.2546 -0.1389 0.0000
C5 0.6602 -0.9972 0.0000   -0.5203 1.0768 0.0000
H6 -0.0004 2.1391 0.0000   1.8390 -1.0926 0.0000
H7 -2.1257 0.6682 0.0000   -0.5110 -2.1689 0.0000
H8 2.1379 0.7017 0.0000   1.6950 1.4798 0.0000
H9 1.2230 -1.9152 0.0000   -1.0221 2.0295 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3939 1.4041 2.2650 2.2235 1.0131 2.1744 2.1796 3.2779
C2 1.3939 2.2534 1.3470 2.1946 2.1586 1.0774 3.2800 3.2158
C3 1.4041 2.2534 2.3055 1.3843 2.1605 3.2832 1.0776 2.2191
N4 2.2650 1.3470 2.3055 1.4203 3.2372 2.1618 3.3646 2.1809
C5 2.2235 2.1946 1.3843 1.4203 3.2051 3.2457 2.2516 1.0768
H6 1.0131 2.1586 2.1605 3.2372 3.2051 2.5847 2.5765 4.2348
H7 2.1744 1.0774 3.2832 2.1618 3.2457 2.5847 4.2637 4.2294
H8 2.1796 3.2800 1.0776 3.3646 2.2516 2.5765 4.2637 2.7722
H9 3.2779 3.2158 2.2191 2.1809 1.0768 4.2348 4.2294 2.7722
Maximum atom distance is 4.2637Å 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 111.451 N1 C3 C5 105.767
C2 N1 C3 107.294 C2 N4 C5 104.912
C3 C5 N4 110.576
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.738 N1 C3 H8 122.325
C2 N1 H6 126.766 C3 N1 H6 125.940
C3 C5 H9 128.332 N4 C2 H7 125.811
N4 C5 H9 121.091 C5 C3 H8 131.908

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