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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

HSEh1PBE/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1965   1.1965 0.0000 0.0000
N2 0.0000 0.9964 0.2812   0.2812 0.9964 0.0000
N3 0.0000 -0.9964 0.2812   0.2812 -0.9964 0.0000
C4 0.0000 0.7249 -0.9435   -0.9435 0.7249 0.0000
C5 0.0000 -0.7249 -0.9435   -0.9435 -0.7249 0.0000
H6 -0.8925 0.0000 1.8332   1.8332 0.0000 -0.8925
H7 0.8925 0.0000 1.8332   1.8332 0.0000 0.8925
H8 0.0000 1.4712 -1.7303   -1.7303 1.4712 0.0000
H9 0.0000 -1.4712 -1.7303   -1.7303 -1.4712 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3530 1.3530 2.2594 2.2594 1.0963 1.0963 3.2758 3.2758
N2 1.3530 1.9928 1.2544 2.1125 2.0489 2.0489 2.0668 3.1836
N3 1.3530 1.9928 2.1125 1.2544 2.0489 2.0489 3.1836 2.0668
C4 2.2594 1.2544 2.1125 1.4499 3.0053 3.0053 1.0845 2.3328
C5 2.2594 2.1125 1.2544 1.4499 3.0053 3.0053 2.3328 1.0845
H6 1.0963 2.0489 2.0489 3.0053 3.0053 1.7851 3.9572 3.9572
H7 1.0963 2.0489 2.0489 3.0053 3.0053 1.7851 3.9572 3.9572
H8 3.2758 2.0668 3.1836 1.0845 2.3328 3.9572 3.9572 2.9424
H9 3.2758 3.1836 2.0668 2.3328 1.0845 3.9572 3.9572 2.9424
Maximum atom distance is 3.9572Å 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 120.072 C1 N3 C5 120.072
N2 C1 N3 94.859 N2 C4 C5 102.499
N3 C5 C4 102.499
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.132 N2 C1 H7 113.132
N2 C4 H8 124.018 N3 C1 H6 113.132
N3 C1 H7 113.132 N3 C5 H9 124.018
C4 C5 H9 133.483 C5 C4 H8 133.483
H6 C1 H7 108.999

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