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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

MP4/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1101 0.0000   0.9989 0.4843 0.0000
C2 -1.0941 0.2836 0.0000   0.7325 -0.8608 0.0000
C3 1.1250 0.3039 0.0000   -0.2173 1.1449 0.0000
N4 -0.7476 -0.9959 0.0000   -0.5700 -1.1072 0.0000
C5 0.6394 -0.9858 0.0000   -1.1660 0.1453 0.0000
H6 -0.0104 2.1234 0.0000   1.9152 0.9170 0.0000
H7 -2.1102 0.6655 0.0000   1.5194 -1.6085 0.0000
H8 2.1277 0.7137 0.0000   -0.2860 2.2259 0.0000
H9 1.2043 -1.9119 0.0000   -2.2458 0.2496 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3712 1.3840 2.2348 2.1913 1.0133 2.1565 2.1643 3.2532
C2 1.3712 2.2192 1.3256 2.1486 2.1353 1.0855 3.2504 3.1785
C3 1.3840 2.2192 2.2795 1.3781 2.1447 3.2553 1.0832 2.2172
N4 2.2348 1.3256 2.2795 1.3871 3.2053 2.1487 3.3451 2.1562
C5 2.1913 2.1486 1.3781 1.3871 3.1764 3.2074 2.2590 1.0848
H6 1.0133 2.1353 2.1447 3.2053 3.1764 2.5563 2.5610 4.2142
H7 2.1565 1.0855 3.2553 2.1487 3.2074 2.5563 4.2381 4.1987
H8 2.1643 3.2504 1.0832 3.3451 2.2590 2.5610 4.2381 2.7832
H9 3.2532 3.1785 2.2172 2.1562 1.0848 4.2142 4.1987 2.7832
Maximum atom distance is 4.2381Å 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 111.917 N1 C3 C5 104.998
C2 N1 C3 107.302 C2 N4 C5 104.735
C3 C5 N4 111.049
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.327 N1 C3 H8 122.143
C2 N1 H6 126.482 C3 N1 H6 126.216
C3 C5 H9 127.988 N4 C2 H7 125.756
N4 C5 H9 120.963 C5 C3 H8 132.859

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