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Geometry for C3H4N2 (4H-Imidazole) 1A' CS

1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 INChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N

HF/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1942 0.3443 0.0000   -1.0961 0.5858 0.0000
C2 0.0000 1.1306 0.0000   0.2358 1.1057 0.0000
N3 1.1025 0.5130 0.0000   1.1853 0.2718 0.0000
C4 0.7440 -0.8969 0.0000   0.5406 -1.0323 0.0000
C5 -0.7657 -0.8507 0.0000   -0.9263 -0.6723 0.0000
H6 -0.0847 2.2035 0.0000   0.3768 2.1727 0.0000
H7 1.1416 -1.4003 0.8784   0.8245 -1.6076 0.8784
H8 1.1416 -1.4003 -0.8784   0.8245 -1.6076 -0.8784
H9 -1.4266 -1.7026 0.0000   -1.7503 -1.3677 0.0000
Atom - Atom Distances (Å)
  N1 C2 N3 C4 C5 H6 H7 H8 H9
N1 1.4298 2.3029 2.3016 1.2695 2.1651 3.0449 3.0449 2.0601
C2 1.4298 1.2637 2.1597 2.1241 1.0763 2.9121 2.9121 3.1721
N3 2.3029 1.2637 1.4548 2.3130 2.0657 2.1057 2.1057 3.3624
C4 2.3016 2.1597 1.4548 1.5104 3.2093 1.0877 1.0877 2.3152
C5 1.2695 2.1241 2.3130 1.5104 3.1292 2.1706 2.1706 1.0782
H6 2.1651 1.0763 2.0657 3.2093 3.1292 3.9068 3.9068 4.1302
H7 3.0449 2.9121 2.1057 1.0877 2.1706 3.9068 1.7567 2.7310
H8 3.0449 2.9121 2.1057 1.0877 2.1706 3.9068 1.7567 2.7310
H9 2.0601 3.1721 3.3624 2.3152 1.0782 4.1302 2.7310 2.7310
Maximum atom distance is 4.1302Å between atoms H6 and H9.
picture of 4H-Imidazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 N3 117.387 N1 C5 C4 111.480
C2 N1 C5 103.634 C2 N3 C4 104.984
N3 C4 C5 102.515
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H6 118.848 N1 C5 H9 122.474
N3 C2 H6 123.765 N3 C4 H7 111.003
N3 C4 H8 111.003 C4 C5 H9 126.046
C5 C4 H7 112.309 C5 C4 H8 112.309
H7 C4 H8 107.714

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