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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

HSEh1PBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1017 0.0000   0.9819 0.4996 0.0000
C2 -1.0853 0.2814 0.0000   0.7430 -0.8397 0.0000
C3 1.1164 0.3026 0.0000   -0.2366 1.1322 0.0000
N4 -0.7403 -0.9858 0.0000   -0.5428 -1.1068 0.0000
C5 0.6312 -0.9822 0.0000   -1.1617 0.1171 0.0000
H6 -0.0114 2.1117 0.0000   1.8872 0.9475 0.0000
H7 -2.1036 0.6645 0.0000   1.5462 -1.5734 0.0000
H8 2.1220 0.7110 0.0000   -0.3288 2.2137 0.0000
H9 1.2010 -1.9087 0.0000   -2.2458 0.2047 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3604 1.3729 2.2148 2.1774 1.0100 2.1485 2.1577 3.2411
C2 1.3604 2.2018 1.3133 2.1315 2.1221 1.0879 3.2360 3.1660
C3 1.3729 2.2018 2.2599 1.3734 2.1318 3.2403 1.0854 2.2130
N4 2.2148 1.3133 2.2599 1.3715 3.1820 2.1405 3.3274 2.1495
C5 2.1774 2.1315 1.3734 1.3715 3.1599 3.1923 2.2560 1.0877
H6 1.0100 2.1221 2.1318 3.1820 3.1599 2.5439 2.5522 4.1992
H7 2.1485 1.0879 3.2403 2.1405 3.1923 2.5439 4.2259 4.1883
H8 2.1577 3.2360 1.0854 3.3274 2.2560 2.5522 4.2259 2.7769
H9 3.2411 3.1660 2.2130 2.1495 1.0877 4.1992 4.1883 2.7769
Maximum atom distance is 4.2259Å 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 111.851 N1 C3 C5 104.905
C2 N1 C3 107.324 C2 N4 C5 105.083
C3 C5 N4 110.837
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.300 N1 C3 H8 122.306
C2 N1 H6 126.436 C3 N1 H6 126.241
C3 C5 H9 127.722 N4 C2 H7 125.849
N4 C5 H9 121.441 C5 C3 H8 132.789

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