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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

B1B95/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2139   1.2139 0.0000 0.0000
N2 0.0000 0.9978 0.2808   0.2808 0.9978 0.0000
N3 0.0000 -0.9978 0.2808   0.2808 -0.9978 0.0000
C4 0.0000 0.7363 -0.9499   -0.9499 0.7363 0.0000
C5 0.0000 -0.7363 -0.9499   -0.9499 -0.7363 0.0000
H6 -0.8969 0.0000 1.8343   1.8343 0.0000 -0.8969
H7 0.8969 0.0000 1.8343   1.8343 0.0000 0.8969
H8 0.0000 1.4637 -1.7423   -1.7423 1.4637 0.0000
H9 0.0000 -1.4637 -1.7423   -1.7423 -1.4637 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3660 1.3660 2.2856 2.2856 1.0905 1.0905 3.2987 3.2987
N2 1.3660 1.9955 1.2581 2.1264 2.0526 2.0526 2.0761 3.1862
N3 1.3660 1.9955 2.1264 1.2581 2.0526 2.0526 3.1862 2.0761
C4 2.2856 1.2581 2.1264 1.4726 3.0163 3.0163 1.0757 2.3383
C5 2.2856 2.1264 1.2581 1.4726 3.0163 3.0163 2.3383 1.0757
H6 1.0905 2.0526 2.0526 3.0163 3.0163 1.7937 3.9672 3.9672
H7 1.0905 2.0526 2.0526 3.0163 3.0163 1.7937 3.9672 3.9672
H8 3.2987 2.0761 3.1862 1.0757 2.3383 3.9672 3.9672 2.9273
H9 3.2987 3.1862 2.0761 2.3383 1.0757 3.9672 3.9672 2.9273
Maximum atom distance is 3.9672Å 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 121.086 C1 N3 C5 121.086
N2 C1 N3 93.839 N2 C4 C5 101.995
N3 C5 C4 101.995
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 112.866 N2 C1 H7 112.866
N2 C4 H8 125.458 N3 C1 H6 112.866
N3 C1 H7 112.866 N3 C5 H9 125.458
C4 C5 H9 132.547 C5 C4 H8 132.547
H6 C1 H7 110.651

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