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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

MP4=FULL/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2102   1.2102 0.0000 0.0000
N2 0.0000 0.9973 0.2838   0.2838 0.9973 0.0000
N3 0.0000 -0.9973 0.2838   0.2838 -0.9973 0.0000
C4 0.0000 0.7319 -0.9532   -0.9532 0.7319 0.0000
C5 0.0000 -0.7319 -0.9532   -0.9532 -0.7319 0.0000
H6 -0.9002 0.0000 1.8345   1.8345 0.0000 -0.9002
H7 0.9002 0.0000 1.8345   1.8345 0.0000 0.9002
H8 0.0000 1.4866 -1.7326   -1.7326 1.4866 0.0000
H9 0.0000 -1.4866 -1.7326   -1.7326 -1.4866 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3612 1.3612 2.2838 2.2838 1.0955 1.0955 3.2969 3.2969
N2 1.3612 1.9946 1.2651 2.1261 2.0517 2.0517 2.0749 3.1993
N3 1.3612 1.9946 2.1261 1.2651 2.0517 2.0517 3.1993 2.0749
C4 2.2838 1.2651 2.1261 1.4639 3.0195 3.0195 1.0849 2.3515
C5 2.2838 2.1261 1.2651 1.4639 3.0195 3.0195 2.3515 1.0849
H6 1.0955 2.0517 2.0517 3.0195 3.0195 1.8003 3.9679 3.9679
H7 1.0955 2.0517 2.0517 3.0195 3.0195 1.8003 3.9679 3.9679
H8 3.2969 2.0749 3.1993 1.0849 2.3515 3.9679 3.9679 2.9732
H9 3.2969 3.1993 2.0749 2.3515 1.0849 3.9679 3.9679 2.9732
Maximum atom distance is 3.9679Å 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 120.783 C1 N3 C5 120.783
N2 C1 N3 94.220 N2 C4 C5 102.107
N3 C5 C4 102.107
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 112.822 N2 C1 H7 112.822
N2 C4 H8 123.817 N3 C1 H6 112.822
N3 C1 H7 112.822 N3 C5 H9 123.817
C4 C5 H9 134.076 C5 C4 H8 134.076
H6 C1 H7 110.513

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