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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

PM3


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.2761
N2 0.0000 1.0000 0.2836
N3 0.0000 -1.0000 0.2836
C4 0.0000 0.7238 -0.9890
C5 0.0000 -0.7238 -0.9890
H6 -0.9082 0.0000 1.9057
H7 0.9082 0.0000 1.9057
H8 0.0000 1.4654 -1.7851
H9 0.0000 -1.4654 -1.7851
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.4089 1.4089 2.3780 2.3780 1.1051 1.1051 3.3939 3.3939
N2 1.4089 1.9999 1.3023 2.1427 2.1109 2.1109 2.1204 3.2183
N3 1.4089 1.9999 2.1427 1.3023 2.1109 2.1109 3.2183 2.1204
C4 2.3780 1.3023 2.1427 1.4476 3.1190 3.1190 1.0880 2.3294
C5 2.3780 2.1427 1.3023 1.4476 3.1190 3.1190 2.3294 1.0880
H6 1.1051 2.1109 2.1109 3.1190 3.1190 1.8164 4.0736 4.0736
H7 1.1051 2.1109 2.1109 3.1190 3.1190 1.8164 4.0736 4.0736
H8 3.3939 2.1204 3.2183 1.0880 2.3294 4.0736 4.0736 2.9308
H9 3.3939 3.2183 2.1204 2.3294 1.0880 4.0736 4.0736 2.9308
Maximum atom distance is 4.0736Å 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 122.541 C1 N3 C5 122.541
N2 C1 N3 90.430 N2 C4 C5 102.244
N3 C5 C4 102.244
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.664 N2 C1 H7 113.664
N2 C4 H8 124.783 N3 C1 H6 113.664
N3 C1 H7 113.664 N3 C5 H9 124.783
C4 C5 H9 132.973 C5 C4 H8 132.973
H6 C1 H7 110.533

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