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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

wB97X-D/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1090 0.0000   0.9705 -0.5367 0.0000
C2 -1.1022 0.2884 0.0000   -0.2811 -1.1041 0.0000
C3 1.1242 0.2984 0.0000   0.8051 0.8393 0.0000
N4 -0.7456 -0.9872 0.0000   -1.2247 -0.1747 0.0000
C5 0.6468 -0.9888 0.0000   -0.5523 1.0446 0.0000
H6 -0.0053 2.1134 0.0000   1.8469 -1.0274 0.0000
H7 -2.1119 0.6602 0.0000   -0.4444 -2.1676 0.0000
H8 2.1230 0.6975 0.0000   1.6379 1.5203 0.0000
H9 1.2008 -1.9111 0.0000   -1.0913 1.9756 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3742 1.3860 2.2248 2.1953 1.0044 2.1591 2.1625 3.2500
C2 1.3742 2.2264 1.3244 2.1657 2.1294 1.0760 3.2511 3.1845
C3 1.3860 2.2264 2.2690 1.3728 2.1378 3.2562 1.0757 2.2108
N4 2.2248 1.3244 2.2690 1.3924 3.1878 2.1402 3.3268 2.1545
C5 2.1953 2.1657 1.3728 1.3924 3.1700 3.2140 2.2412 1.0758
H6 1.0044 2.1294 2.1378 3.1878 3.1700 2.5593 2.5562 4.2013
H7 2.1591 1.0760 3.2562 2.1402 3.2140 2.5593 4.2351 4.1935
H8 2.1625 3.2511 1.0757 3.3268 2.2412 2.5562 4.2351 2.7668
H9 3.2500 3.1845 2.2108 2.1545 1.0758 4.2013 4.1935 2.7668
Maximum atom distance is 4.2351Å 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 111.050 N1 C3 C5 105.449
C2 N1 C3 107.535 C2 N4 C5 105.687
C3 C5 N4 110.279
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 123.116 N1 C3 H8 122.421
C2 N1 H6 126.370 C3 N1 H6 126.095
C3 C5 H9 128.662 N4 C2 H7 125.834
N4 C5 H9 121.059 C5 C3 H8 132.130

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