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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

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.7424 -0.9859 0.0000   -0.5285 -1.1153 0.0000
H2 -0.0052 2.1137 0.0000   1.8744 0.9768 0.0000
C3 1.1223 0.2996 0.0000   -0.2557 1.1331 0.0000
H4 2.1208 0.7086 0.0000   -0.3572 2.2074 0.0000
C5 0.6382 -0.9875 0.0000   -1.1709 0.1067 0.0000
H6 1.2012 -1.9100 0.0000   -2.2494 0.1770 0.0000
H7 -2.1074 0.6664 0.0000   1.5687 -1.5571 0.0000
C8 -1.0959 0.2846 0.0000   0.7609 -0.8384 0.0000
N9 0.0000 1.1060 0.0000   0.9796 0.5135 0.0000
Atom - Atom Distances (Å)
  N1 H2 C3 H4 C5 H6 H7 C8 N9
N1 3.1860 2.2649 3.3271 1.3806 2.1521 2.1432 1.3187 2.2197
H2 3.1860 2.1358 2.5484 3.1672 4.2006 2.5523 2.1296 1.0076
C3 2.2649 2.1358 1.0790 1.3751 2.2111 3.2505 2.2182 1.3819
H4 3.3271 2.5484 1.0790 2.2527 2.7754 4.2285 3.2445 2.1577
C5 1.3806 3.1672 1.3751 2.2527 1.0808 3.2053 2.1506 2.1886
H6 2.1521 4.2006 2.2111 2.7754 1.0808 4.1934 3.1769 3.2465
H7 2.1432 2.5523 3.2505 4.2285 3.2053 4.1934 1.0812 2.1528
C8 1.3187 2.1296 2.2182 3.2445 2.1506 3.1769 1.0812 1.3696
N9 2.2197 1.0076 1.3819 2.1577 2.1886 3.2465 2.1528 1.3696
Maximum atom distance is 4.2285Å 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 69.919 N1 C3 C5 34.807
C2 N1 C3 42.038 C2 N4 C5 82.302
C3 C5 N4 20.548
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 42.075 N1 C3 H8 34.194
C2 N1 H6 102.051 C3 N1 H6 60.013
C3 C5 H9 37.564 N4 C2 H7 111.994
N4 C5 H9 58.113 C5 C3 H8 69.001

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