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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

B2PLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.1190 0.0000   0.9858 0.5295 0.0000
C2 -1.1108 0.2882 0.0000   0.7795 -0.8421 0.0000
C3 1.1316 0.2975 0.0000   -0.2734 1.1377 0.0000
N4 -0.7545 -0.9958 0.0000   -0.5202 -1.1358 0.0000
C5 0.6546 -0.9927 0.0000   -1.1843 0.1070 0.0000
H6 0.0013 2.1300 0.0000   1.8758 1.0091 0.0000
H7 -2.1170 0.6653 0.0000   1.5878 -1.5501 0.0000
H8 2.1300 0.6934 0.0000   -0.3971 2.2045 0.0000
H9 1.2138 -1.9095 0.0000   -2.2566 0.1657 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3871 1.3984 2.2453 2.2108 1.0110 2.1650 2.1721 3.2627
C2 1.3871 2.2424 1.3325 2.1811 2.1515 1.0745 3.2660 3.1990
C3 1.3984 2.2424 2.2869 1.3755 2.1531 3.2693 1.0740 2.2086
N4 2.2453 1.3325 2.2869 1.4091 3.2158 2.1484 3.3426 2.1701
C5 2.2108 2.1811 1.3755 1.4091 3.1903 3.2296 2.2404 1.0739
H6 1.0110 2.1515 2.1531 3.2158 3.1903 2.5754 2.5681 4.2176
H7 2.1650 1.0745 3.2693 2.1484 3.2296 2.5754 4.2470 4.2100
H8 2.1721 3.2660 1.0740 3.3426 2.2404 2.5681 4.2470 2.7594
H9 3.2627 3.1990 2.2086 2.1701 1.0739 4.2176 4.2100 2.7594
Maximum atom distance is 4.2470Å 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 111.285 N1 C3 C5 105.689
C2 N1 C3 107.227 C2 N4 C5 105.385
C3 C5 N4 110.414
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.662 N1 C3 H8 122.392
C2 N1 H6 126.870 C3 N1 H6 125.903
C3 C5 H9 128.330 N4 C2 H7 126.052
N4 C5 H9 121.256 C5 C3 H8 131.919

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