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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

BLYP/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2081   1.2081 0.0000 0.0000
N2 0.0000 0.9972 0.2829   0.2829 0.9972 0.0000
N3 0.0000 -0.9972 0.2829   0.2829 -0.9972 0.0000
C4 0.0000 0.7312 -0.9528   -0.9528 0.7312 0.0000
C5 0.0000 -0.7312 -0.9528   -0.9528 -0.7312 0.0000
H6 -0.8950 0.0000 1.8501   1.8501 0.0000 -0.8950
H7 0.8950 0.0000 1.8501   1.8501 0.0000 0.8950
H8 0.0000 1.4842 -1.7381   -1.7381 1.4842 0.0000
H9 0.0000 -1.4842 -1.7381   -1.7381 -1.4842 0.0000
Atom - Atom Distances (Å)
  C1 N2 N3 C4 C5 H6 H7 H8 H9
C1 1.3603 1.3603 2.2813 2.2813 1.1014 1.1014 3.2990 3.2990
N2 1.3603 1.9944 1.2641 2.1247 2.0619 2.0619 2.0789 3.2003
N3 1.3603 1.9944 2.1247 1.2641 2.0619 2.0619 3.2003 2.0789
C4 2.2813 1.2641 2.1247 1.4624 3.0318 3.0318 1.0880 2.3505
C5 2.2813 2.1247 1.2641 1.4624 3.0318 3.0318 2.3505 1.0880
H6 1.1014 2.0619 2.0619 3.0318 3.0318 1.7899 3.9848 3.9848
H7 1.1014 2.0619 2.0619 3.0318 3.0318 1.7899 3.9848 3.9848
H8 3.2990 2.0789 3.2003 1.0880 2.3505 3.9848 3.9848 2.9685
H9 3.2990 3.2003 2.0789 2.3505 1.0880 3.9848 3.9848 2.9685
Maximum atom distance is 3.9848Å 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 120.707 C1 N3 C5 120.707
N2 C1 N3 94.290 N2 C4 C5 102.148
N3 C5 C4 102.148
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 H6 113.355 N2 C1 H7 113.355
N2 C4 H8 124.053 N3 C1 H6 113.355
N3 C1 H7 113.355 N3 C5 H9 124.053
C4 C5 H9 133.799 C5 C4 H8 133.799
H6 C1 H7 108.695

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