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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

CCSD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1046 0.0000   0.9682 0.5319 0.0000
C2 -1.0835 0.2809 0.0000   0.7678 -0.8144 0.0000
C3 1.1163 0.2966 0.0000   -0.2775 1.1212 0.0000
N4 -0.7454 -0.9812 0.0000   -0.5011 -1.1258 0.0000
C5 0.6357 -0.9820 0.0000   -1.1668 0.0843 0.0000
H6 -0.0122 2.1060 0.0000   1.8517 1.0033 0.0000
H7 -2.0909 0.6613 0.0000   1.5864 -1.5142 0.0000
H8 2.1137 0.6955 0.0000   -0.4081 2.1875 0.0000
H9 1.1961 -1.9000 0.0000   -2.2411 0.1335 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3610 1.3781 2.2150 2.1813 1.0015 2.1374 2.1529 3.2339
C2 1.3610 2.1998 1.3066 2.1331 2.1163 1.0769 3.2239 3.1547
C3 1.3781 2.1998 2.2581 1.3660 2.1325 3.2279 1.0742 2.1980
N4 2.2150 1.3066 2.2581 1.3811 3.1731 2.1233 3.3145 2.1479
C5 2.1813 2.1331 1.3660 1.3811 3.1553 3.1835 2.2358 1.0755
H6 1.0015 2.1163 2.1325 3.1731 3.1553 2.5315 2.5513 4.1842
H7 2.1374 1.0769 3.2279 2.1233 3.1835 2.5315 4.2048 4.1671
H8 2.1529 3.2239 1.0742 3.3145 2.2358 2.5513 4.2048 2.7530
H9 3.2339 3.1547 2.1980 2.1479 1.0755 4.1842 4.1671 2.7530
Maximum atom distance is 4.2048Å 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 112.252 N1 C3 C5 105.295
C2 N1 C3 106.857 C2 N4 C5 105.028
C3 C5 N4 110.568
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.067 N1 C3 H8 122.304
C2 N1 H6 126.547 C3 N1 H6 126.596
C3 C5 H9 127.994 N4 C2 H7 125.681
N4 C5 H9 121.438 C5 C3 H8 132.402

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