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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/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1968   1.1968 0.0000 0.0000
N2 0.0000 0.9964 0.2818   0.2818 0.9964 0.0000
N3 0.0000 -0.9964 0.2818   0.2818 -0.9964 0.0000
C4 0.0000 0.7259 -0.9448   -0.9448 0.7259 0.0000
C5 0.0000 -0.7259 -0.9448   -0.9448 -0.7259 0.0000
H6 -0.8956 0.0000 1.8384   1.8384 0.0000 -0.8956
H7 0.8956 0.0000 1.8384   1.8384 0.0000 0.8956
H8 0.0000 1.4808 -1.7327   -1.7327 1.4808 0.0000
H9 0.0000 -1.4808 -1.7327   -1.7327 -1.4808 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3528 1.3528 2.2613 2.2613 1.1017 1.1017 3.2825 3.2825
N2 1.3528 1.9928 1.2560 2.1145 2.0538 2.0538 2.0719 3.1929
N3 1.3528 1.9928 2.1145 1.2560 2.0538 2.0538 3.1929 2.0719
C4 2.2613 1.2560 2.1145 1.4519 3.0125 3.0125 1.0911 2.3432
C5 2.2613 2.1145 1.2560 1.4519 3.0125 3.0125 2.3432 1.0911
H6 1.1017 2.0538 2.0538 3.0125 3.0125 1.7912 3.9684 3.9684
H7 1.1017 2.0538 2.0538 3.0125 3.0125 1.7912 3.9684 3.9684
H8 3.2825 2.0719 3.1929 1.0911 2.3432 3.9684 3.9684 2.9616
H9 3.2825 3.1929 2.0719 2.3432 1.0911 3.9684 3.9684 2.9616
Maximum atom distance is 3.9684Å 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 120.129 C1 N3 C5 120.129
N2 C1 N3 94.875 N2 C4 C5 102.434
N3 C5 C4 102.434
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.198 N2 C1 H7 113.198
N2 C4 H8 123.795 N3 C1 H6 113.198
N3 C1 H7 113.198 N3 C5 H9 123.795
C4 C5 H9 133.771 C5 C4 H8 133.771
H6 C1 H7 108.765

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