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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1071 0.0000   0.9757 0.5232 0.0000
C2 -1.0893 0.2823 0.0000   0.7636 -0.8266 0.0000
C3 1.1218 0.2987 0.0000   -0.2669 1.1298 0.0000
N4 -0.7476 -0.9880 0.0000   -0.5174 -1.1258 0.0000
C5 0.6380 -0.9827 0.0000   -1.1676 0.0979 0.0000
H6 -0.0107 2.1177 0.0000   1.8713 0.9914 0.0000
H7 -2.1041 0.6629 0.0000   1.5786 -1.5410 0.0000
H8 2.1245 0.7039 0.0000   -0.3837 2.2050 0.0000
H9 1.2004 -1.9084 0.0000   -2.2491 0.1560 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3664 1.3827 2.2245 2.1850 1.0106 2.1505 2.1625 3.2456
C2 1.3664 2.2112 1.3154 2.1410 2.1289 1.0838 3.2414 3.1689
C3 1.3827 2.2112 2.2694 1.3697 2.1427 3.2464 1.0815 2.2085
N4 2.2245 1.3154 2.2694 1.3857 3.1919 2.1367 3.3334 2.1545
C5 2.1850 2.1410 1.3697 1.3857 3.1675 3.1980 2.2481 1.0831
H6 1.0106 2.1289 2.1427 3.1919 3.1675 2.5493 2.5609 4.2043
H7 2.1505 1.0838 3.2464 2.1367 3.1980 2.5493 4.2288 4.1870
H8 2.1625 3.2414 1.0815 3.3334 2.2481 2.5609 4.2288 2.7709
H9 3.2456 3.1689 2.2085 2.1545 1.0831 4.2043 4.1870 2.7709
Maximum atom distance is 4.2288Å 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 112.075 N1 C3 C5 105.094
C2 N1 C3 107.092 C2 N4 C5 104.837
C3 C5 N4 110.901
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.311 N1 C3 H8 122.222
C2 N1 H6 126.526 C3 N1 H6 126.383
C3 C5 H9 128.039 N4 C2 H7 125.614
N4 C5 H9 121.059 C5 C3 H8 132.684

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