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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

QCISD/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1097 0.0000   0.9640 -0.5496 0.0000
C2 -1.0878 0.2803 0.0000   -0.2953 -1.0838 0.0000
C3 1.1218 0.2998 0.0000   0.8161 0.8260 0.0000
N4 -0.7485 -0.9865 0.0000   -1.2277 -0.1616 0.0000
C5 0.6374 -0.9858 0.0000   -0.5407 1.0420 0.0000
H6 -0.0114 2.1160 0.0000   1.8325 -1.0580 0.0000
H7 -2.1010 0.6626 0.0000   -0.4651 -2.1534 0.0000
H8 2.1241 0.7025 0.0000   1.6624 1.4973 0.0000
H9 1.1995 -1.9097 0.0000   -1.0648 1.9879 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3679 1.3836 2.2258 2.1902 1.0064 2.1480 2.1628 3.2489
C2 1.3679 2.2097 1.3115 2.1399 2.1279 1.0829 3.2395 3.1666
C3 1.3836 2.2097 2.2699 1.3738 2.1407 3.2432 1.0801 2.2108
N4 2.2258 1.3115 2.2699 1.3859 3.1888 2.1328 3.3323 2.1557
C5 2.1902 2.1399 1.3738 1.3859 3.1689 3.1962 2.2496 1.0815
H6 1.0064 2.1279 2.1407 3.1888 3.1689 2.5453 2.5609 4.2038
H7 2.1480 1.0829 3.2432 2.1328 3.1962 2.5453 4.2253 4.1845
H8 2.1628 3.2395 1.0801 3.3323 2.2496 2.5609 4.2253 2.7710
H9 3.2489 3.1666 2.2108 2.1557 1.0815 4.2038 4.1845 2.7710
Maximum atom distance is 4.2253Å 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 112.330 N1 C3 C5 105.178
C2 N1 C3 106.851 C2 N4 C5 104.963
C3 C5 N4 110.678
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.008 N1 C3 H8 122.283
C2 N1 H6 126.673 C3 N1 H6 126.476
C3 C5 H9 128.034 N4 C2 H7 125.662
N4 C5 H9 121.288 C5 C3 H8 132.539

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