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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

PBE1PBE/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1044 0.0000   0.9902 -0.4889 0.0000
C2 -1.0870 0.2830 0.0000   -0.2275 -1.0999 0.0000
C3 1.1170 0.2986 0.0000   0.7623 0.8693 0.0000
N4 -0.7426 -0.9816 0.0000   -1.2089 -0.2313 0.0000
C5 0.6351 -0.9861 0.0000   -0.6031 1.0060 0.0000
H6 -0.0111 2.1125 0.0000   1.8893 -0.9452 0.0000
H7 -2.1041 0.6666 0.0000   -0.3338 -2.1818 0.0000
H8 2.1235 0.7028 0.0000   1.5703 1.5929 0.0000
H9 1.2000 -1.9139 0.0000   -1.1849 1.9233 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3624 1.3772 2.2142 2.1848 1.0082 2.1491 2.1611 3.2480
C2 1.3624 2.2040 1.3106 2.1392 2.1224 1.0870 3.2378 3.1712
C3 1.3772 2.2040 2.2577 1.3722 2.1361 3.2420 1.0846 2.2141
N4 2.2142 1.3106 2.2577 1.3777 3.1794 2.1378 3.3244 2.1547
C5 2.1848 2.1392 1.3722 1.3777 3.1653 3.1991 2.2512 1.0862
H6 1.0082 2.1224 2.1361 3.1794 3.1653 2.5438 2.5581 4.2046
H7 2.1491 1.0870 3.2420 2.1378 3.1991 2.5438 4.2277 4.1923
H8 2.1611 3.2378 1.0846 3.3244 2.2512 2.5581 4.2277 2.7749
H9 3.2480 3.1712 2.2141 2.1547 1.0862 4.2046 4.1923 2.7749
Maximum atom distance is 4.2277Å 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 111.845 N1 C3 C5 105.244
C2 N1 C3 107.118 C2 N4 C5 105.420
C3 C5 N4 110.373
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.258 N1 C3 H8 122.319
C2 N1 H6 126.444 C3 N1 H6 126.438
C3 C5 H9 128.104 N4 C2 H7 125.897
N4 C5 H9 121.523 C5 C3 H8 132.437

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