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

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N

MP4=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1039 0.0000   0.9770 0.5139 0.0000
C2 -1.0869 0.2826 0.0000   0.7562 -0.8304 0.0000
C3 1.1168 0.3017 0.0000   -0.2529 1.1289 0.0000
N4 -0.7424 -0.9885 0.0000   -0.5293 -1.1172 0.0000
C5 0.6349 -0.9819 0.0000   -1.1646 0.1048 0.0000
H6 -0.0111 2.1068 0.0000   1.8697 0.9710 0.0000
H7 -2.0910 0.6620 0.0000   1.5593 -1.5424 0.0000
H8 2.1101 0.7030 0.0000   -0.3601 2.1948 0.0000
H9 1.1998 -1.8939 0.0000   -2.2346 0.1802 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3623 1.3751 2.2202 2.1803 1.0030 2.1372 2.1478 3.2289
C2 1.3623 2.2039 1.3170 2.1363 2.1178 1.0733 3.2245 3.1569
C3 1.3751 2.2039 2.2631 1.3711 2.1285 3.2280 1.0712 2.1971
N4 2.2202 1.3170 2.2631 1.3773 3.1806 2.1314 3.3163 2.1428
C5 2.1803 2.1363 1.3711 1.3773 3.1556 3.1832 2.2395 1.0727
H6 1.0030 2.1178 2.1285 3.1806 3.1556 2.5325 2.5436 4.1799
H7 2.1372 1.0733 3.2280 2.1314 3.1832 2.5325 4.2013 4.1667
H8 2.1478 3.2245 1.0712 3.3163 2.2395 2.5436 4.2013 2.7518
H9 3.2289 3.1569 2.1971 2.1428 1.0727 4.1799 4.1667 2.7518
Maximum atom distance is 4.2013Å 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 111.907 N1 C3 C5 105.109
C2 N1 C3 107.239 C2 N4 C5 104.891
C3 C5 N4 110.854
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.228 N1 C3 H8 122.312
C2 N1 H6 126.441 C3 N1 H6 126.320
C3 C5 H9 127.647 N4 C2 H7 125.865
N4 C5 H9 121.500 C5 C3 H8 132.579

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