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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

B2PLYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1113 0.0000   0.9863 -0.5121 0.0000
C2 -1.0899 0.2815 0.0000   -0.2524 -1.0970 0.0000
C3 1.1221 0.3025 0.0000   0.7855 0.8565 0.0000
N4 -0.7471 -0.9901 0.0000   -1.2230 -0.2068 0.0000
C5 0.6372 -0.9889 0.0000   -0.5841 1.0213 0.0000
H6 -0.0118 2.1227 0.0000   1.8784 -0.9886 0.0000
H7 -2.1087 0.6669 0.0000   -0.3799 -2.1788 0.0000
H8 2.1293 0.7094 0.0000   1.6108 1.5628 0.0000
H9 1.2044 -1.9174 0.0000   -1.1467 1.9524 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3698 1.3832 2.2303 2.1948 1.0114 2.1551 2.1669 3.2594
C2 1.3698 2.2121 1.3171 2.1441 2.1335 1.0893 3.2475 3.1779
C3 1.3832 2.2121 2.2726 1.3794 2.1445 3.2513 1.0863 2.2214
N4 2.2303 1.3171 2.2726 1.3843 3.1985 2.1447 3.3410 2.1606
C5 2.1948 2.1441 1.3794 1.3843 3.1786 3.2066 2.2607 1.0880
H6 1.0114 2.1335 2.1445 3.1985 3.1786 2.5527 2.5655 4.2192
H7 2.1551 1.0893 3.2513 2.1447 3.2066 2.5527 4.2383 4.2018
H8 2.1669 3.2475 1.0863 3.3410 2.2607 2.5655 4.2383 2.7849
H9 3.2594 3.1779 2.2214 2.1606 1.0880 4.2192 4.2018 2.7849
Maximum atom distance is 4.2383Å between atoms H7 and H8.
picture of 1H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N4 112.197 N1 C3 C5 105.206
C2 N1 C3 106.932 C2 N4 C5 105.037
C3 C5 N4 110.628
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.000 N1 C3 H8 122.214
C2 N1 H6 126.613 C3 N1 H6 126.455
C3 C5 H9 128.003 N4 C2 H7 125.803
N4 C5 H9 121.369 C5 C3 H8 132.580

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