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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

wB97X-D/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1101 0.0000   0.9721 0.5359 0.0000
C2 -1.1075 0.2926 0.0000   0.7909 -0.8287 0.0000
C3 1.1271 0.2903 0.0000   -0.2900 1.1272 0.0000
N4 -0.7474 -0.9779 0.0000   -0.4955 -1.1267 0.0000
C5 0.6492 -0.9965 0.0000   -1.1861 0.0875 0.0000
H6 -0.0004 2.1185 0.0000   1.8554 1.0225 0.0000
H7 -2.1152 0.6720 0.0000   1.6097 -1.5279 0.0000
H8 2.1276 0.6818 0.0000   -0.4301 2.1924 0.0000
H9 1.2071 -1.9157 0.0000   -2.2605 0.1322 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3766 1.3937 2.2177 2.2043 1.0084 2.1601 2.1703 3.2577
C2 1.3766 2.2347 1.3205 2.1790 2.1354 1.0767 3.2585 3.1991
C3 1.3937 2.2347 2.2632 1.3726 2.1479 3.2647 1.0744 2.2075
N4 2.2177 1.3205 2.2632 1.3968 3.1852 2.1431 3.3197 2.1679
C5 2.2043 2.1790 1.3726 1.3968 3.1820 3.2289 2.2366 1.0753
H6 1.0084 2.1354 2.1479 3.1852 3.1820 2.5622 2.5675 4.2110
H7 2.1601 1.0767 3.2647 2.1431 3.2289 2.5622 4.2428 4.2112
H8 2.1703 3.2585 1.0744 3.3197 2.2366 2.5675 4.2428 2.7558
H9 3.2577 3.1991 2.2075 2.1679 1.0753 4.2110 4.2112 2.7558
Maximum atom distance is 4.2428Å 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 110.607 N1 C3 C5 105.655
C2 N1 C3 107.539 C2 N4 C5 106.586
C3 C5 N4 109.613
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.933 N1 C3 H8 122.597
C2 N1 H6 126.412 C3 N1 H6 126.049
C3 C5 H9 128.371 N4 C2 H7 126.459
N4 C5 H9 122.016 C5 C3 H8 131.748

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