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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

CCD/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2144   1.2144 0.0000 0.0000
N2 0.0000 0.9977 0.2828   0.2828 0.9977 0.0000
N3 0.0000 -0.9977 0.2828   0.2828 -0.9977 0.0000
C4 0.0000 0.7335 -0.9541   -0.9541 0.7335 0.0000
C5 0.0000 -0.7335 -0.9541   -0.9541 -0.7335 0.0000
H6 -0.9043 0.0000 1.8421   1.8421 0.0000 -0.9043
H7 0.9043 0.0000 1.8421   1.8421 0.0000 0.9043
H8 0.0000 1.4896 -1.7400   -1.7400 1.4896 0.0000
H9 0.0000 -1.4896 -1.7400   -1.7400 -1.4896 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3650 1.3650 2.2892 2.2892 1.1008 1.1008 3.3086 3.3086
N2 1.3650 1.9953 1.2648 2.1276 2.0603 2.0603 2.0817 3.2059
N3 1.3650 1.9953 2.1276 1.2648 2.0603 2.0603 3.2059 2.0817
C4 2.2892 1.2648 2.1276 1.4669 3.0290 3.0290 1.0905 2.3579
C5 2.2892 2.1276 1.2648 1.4669 3.0290 3.0290 2.3579 1.0905
H6 1.1008 2.0603 2.0603 3.0290 3.0290 1.8085 3.9835 3.9835
H7 1.1008 2.0603 2.0603 3.0290 3.0290 1.8085 3.9835 3.9835
H8 3.3086 2.0817 3.2059 1.0905 2.3579 3.9835 3.9835 2.9791
H9 3.3086 3.2059 2.0817 2.3579 1.0905 3.9835 3.9835 2.9791
Maximum atom distance is 3.9835Å 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 120.982 C1 N3 C5 120.982
N2 C1 N3 93.922 N2 C4 C5 102.057
N3 C5 C4 102.057
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 112.906 N2 C1 H7 112.906
N2 C4 H8 124.050 N3 C1 H6 112.906
N3 C1 H7 112.906 N3 C5 H9 124.050
C4 C5 H9 133.893 C5 C4 H8 133.893
H6 C1 H7 110.460

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