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Geometry for C3H4N2 (2H-Imidazole) 1A1 C2V

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 INChIKey=ACVSHQGHCWUJFU-UHFFFAOYSA-N

HF/CEP-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2039   1.2039 0.0000 0.0000
N2 0.0000 0.9973 0.2770   0.2770 0.9973 0.0000
N3 0.0000 -0.9973 0.2770   0.2770 -0.9973 0.0000
C4 0.0000 0.7357 -0.9416   -0.9416 0.7357 0.0000
C5 0.0000 -0.7357 -0.9416   -0.9416 -0.7357 0.0000
H6 -0.8936 0.0000 1.8249   1.8249 0.0000 -0.8936
H7 0.8936 0.0000 1.8249   1.8249 0.0000 0.8936
H8 0.0000 1.4759 -1.7258   -1.7258 1.4759 0.0000
H9 0.0000 -1.4759 -1.7258   -1.7258 -1.4759 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3616 1.3616 2.2681 2.2681 1.0882 1.0882 3.2804 3.2804
N2 1.3616 1.9947 1.2464 2.1185 2.0468 2.0468 2.0591 3.1824
N3 1.3616 1.9947 2.1185 1.2464 2.0468 2.0468 3.1824 2.0591
C4 2.2681 1.2464 2.1185 1.4713 2.9989 2.9989 1.0784 2.3465
C5 2.2681 2.1185 1.2464 1.4713 2.9989 2.9989 2.3465 1.0784
H6 1.0882 2.0468 2.0468 2.9989 2.9989 1.7872 3.9476 3.9476
H7 1.0882 2.0468 2.0468 2.9989 2.9989 1.7872 3.9476 3.9476
H8 3.2804 2.0591 3.1824 1.0784 2.3465 3.9476 3.9476 2.9519
H9 3.2804 3.1824 2.0591 2.3465 1.0784 3.9476 3.9476 2.9519
Maximum atom distance is 3.9476Å between atoms H6 and H8.
picture of 2H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 C4 120.786 C1 N3 C5 120.786
N2 C1 N3 94.189 N2 C4 C5 102.120
N3 C5 C4 102.120
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 112.861 N2 C1 H7 112.861
N2 C4 H8 124.529 N3 C1 H6 112.861
N3 C1 H7 112.861 N3 C5 H9 124.529
C4 C5 H9 133.352 C5 C4 H8 133.352
H6 C1 H7 110.409

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