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Geometry for C3H4N2 (1H-Imidazole) 1A' CS

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.7419 -0.9881 0.0000   -1.2160 -0.2190 0.0000
H2 -0.0072 2.1184 0.0000   1.8894 -0.9581 0.0000
C3 1.1214 0.3015 0.0000   0.7731 0.8665 0.0000
H4 2.1251 0.7105 0.0000   1.5894 1.5794 0.0000
C5 0.6370 -0.9875 0.0000   -0.5961 1.0126 0.0000
H6 1.2037 -1.9136 0.0000   -1.1689 1.9350 0.0000
H7 -2.1111 0.6683 0.0000   -0.3512 -2.1863 0.0000
C8 -1.0946 0.2853 0.0000   -0.2368 -1.1061 0.0000
N9 0.0000 1.1053 0.0000   0.9875 -0.4965 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 H4 C5 H6 H7 C8 N9
N1 3.1922 2.2660 3.3323 1.3788 2.1545 2.1490 1.3213 2.2209
H2 3.1922 2.1389 2.5552 3.1720 4.2099 2.5552 2.1313 1.0131
C3 2.2660 2.1389 1.0838 1.3769 2.2166 3.2532 2.2160 1.3797
H4 3.3323 2.5552 1.0838 2.2577 2.7811 4.2363 3.2476 2.1614
C5 1.3788 3.1720 1.3769 2.2577 1.0858 3.2083 2.1490 2.1875
H6 2.1545 4.2099 2.2166 2.7811 1.0858 4.2016 3.1807 3.2500
H7 2.1490 2.5552 3.2532 4.2363 3.2083 4.2016 1.0863 2.1558
C8 1.3213 2.1313 2.2160 3.2476 2.1490 3.1807 1.0863 1.3677
N9 2.2209 1.0131 1.3797 2.1614 2.1875 3.2500 2.1558 1.3677
Maximum atom distance is 4.2363Å between atoms H4 and H7.
picture of 1H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N4 69.869 N1 C3 C5 34.715
C2 N1 C3 42.008 C2 N4 C5 82.204
C3 C5 N4 20.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 42.118 N1 C3 H8 34.268
C2 N1 H6 102.135 C3 N1 H6 60.127
C3 C5 H9 37.527 N4 C2 H7 111.986
N4 C5 H9 58.160 C5 C3 H8 68.983

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