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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

B2PLYP=FULLultrafine/cc-pVDZ


Point group is C2v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.2050
N2 0.0000 0.9969 0.2831
N3 0.0000 -0.9969 0.2831
C4 0.0000 0.7293 -0.9503
C5 0.0000 -0.7293 -0.9503
H6 -0.8980 0.0000 1.8408
H7 0.8980 0.0000 1.8408
H8 0.0000 1.4853 -1.7355
H9 0.0000 -1.4853 -1.7355
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3579 1.3579 2.2753 2.2753 1.1003 1.1003 3.2943 3.2943
N2 1.3579 1.9939 1.2621 2.1215 2.0559 2.0559 2.0768 3.1994
N3 1.3579 1.9939 2.1215 1.2621 2.0559 2.0559 3.1994 2.0768
C4 2.2753 1.2621 2.1215 1.4585 3.0213 3.0213 1.0900 2.3496
C5 2.2753 2.1215 1.2621 1.4585 3.0213 3.0213 2.3496 1.0900
H6 1.1003 2.0559 2.0559 3.0213 3.0213 1.7960 3.9752 3.9752
H7 1.1003 2.0559 2.0559 3.0213 3.0213 1.7960 3.9752 3.9752
H8 3.2943 2.0768 3.1994 1.0900 2.3496 3.9752 3.9752 2.9705
H9 3.2943 3.1994 2.0768 2.3496 1.0900 3.9752 3.9752 2.9705
Maximum atom distance is 3.9752Å 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 120.515 C1 N3 C5 120.515
N2 C1 N3 94.479 N2 C4 C5 102.246
N3 C5 C4 102.246
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.099 N2 C1 H7 113.099
N2 C4 H8 123.839 N3 C1 H6 113.099
N3 C1 H7 113.099 N3 C5 H9 123.839
C4 C5 H9 133.916 C5 C4 H8 133.916
H6 C1 H7 109.401

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