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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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2060   1.2060 0.0000 0.0000
N2 0.0000 0.9972 0.2807   0.2807 0.0000 0.9972
N3 0.0000 -0.9972 0.2807   0.2807 0.0000 -0.9972
C4 0.0000 0.7261 -0.9474   -0.9474 0.0000 0.7261
C5 0.0000 -0.7261 -0.9474   -0.9474 0.0000 -0.7261
H6 -0.8964 0.0000 1.8333   1.8333 -0.8964 0.0000
H7 0.8964 0.0000 1.8333   1.8333 0.8964 0.0000
H8 0.0000 1.4725 -1.7319   -1.7319 0.0000 1.4725
H9 0.0000 -1.4725 -1.7319   -1.7319 0.0000 -1.4725
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3604 1.3604 2.2726 2.2726 1.0941 1.0941 3.2863 3.2863
N2 1.3604 1.9944 1.2577 2.1161 2.0514 2.0514 2.0680 3.1859
N3 1.3604 1.9944 2.1161 1.2577 2.0514 2.0514 3.1859 2.0680
C4 2.2726 1.2577 2.1161 1.4522 3.0105 3.0105 1.0829 2.3343
C5 2.2726 2.1161 1.2577 1.4522 3.0105 3.0105 2.3343 1.0829
H6 1.0941 2.0514 2.0514 3.0105 3.0105 1.7928 3.9601 3.9601
H7 1.0941 2.0514 2.0514 3.0105 3.0105 1.7928 3.9601 3.9601
H8 3.2863 2.0680 3.1859 1.0829 2.3343 3.9601 3.9601 2.9450
H9 3.2863 3.1859 2.0680 2.3343 1.0829 3.9601 3.9601 2.9450
Maximum atom distance is 3.9601Å 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 120.409 C1 N3 C5 120.409
N2 C1 N3 94.285 N2 C4 C5 102.449
N3 C5 C4 102.449
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 112.952 N2 C1 H7 112.952
N2 C4 H8 123.977 N3 C1 H6 112.952
N3 C1 H7 112.952 N3 C5 H9 123.977
C4 C5 H9 133.574 C5 C4 H8 133.574
H6 C1 H7 110.035

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