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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

CISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 1.0987 0.0000   0.9599 -0.5346 0.0000
C2 -1.0811 0.2807 0.0000   -0.2808 -1.0811 0.0000
C3 1.1133 0.2950 0.0000   0.7995 0.8291 0.0000
N4 -0.7416 -0.9774 0.0000   -1.2148 -0.1723 0.0000
C5 0.6329 -0.9769 0.0000   -0.5455 1.0282 0.0000
H6 -0.0116 2.1010 0.0000   1.8298 -1.0325 0.0000
H7 -2.0888 0.6586 0.0000   -0.4410 -2.1453 0.0000
H8 2.1101 0.6943 0.0000   1.6333 1.5056 0.0000
H9 1.1910 -1.8961 0.0000   -1.0769 1.9631 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 N4 C5 H6 H7 H8 H9
N1 1.3557 1.3731 2.2046 2.1699 1.0023 2.1347 2.1485 3.2229
C2 1.3557 2.1945 1.3032 2.1259 2.1112 1.0762 3.2180 3.1466
C3 1.3731 2.1945 2.2494 1.3596 2.1277 3.2227 1.0738 2.1924
N4 2.2046 1.3032 2.2494 1.3745 3.1638 2.1193 3.3056 2.1398
C5 2.1699 2.1259 1.3596 1.3745 3.1446 3.1753 2.2305 1.0754
H6 1.0023 2.1112 2.1277 3.1638 3.1446 2.5289 2.5457 4.1740
H7 2.1347 1.0762 3.2227 2.1193 3.1753 2.5289 4.1991 4.1573
H8 2.1485 3.2180 1.0738 3.3056 2.2305 2.5457 4.1991 2.7486
H9 3.2229 3.1466 2.1924 2.1398 1.0754 4.1740 4.1573 2.7486
Maximum atom distance is 4.1991Å 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 112.007 N1 C3 C5 105.131
C2 N1 C3 107.064 C2 N4 C5 105.080
C3 C5 N4 110.718
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 122.334 N1 C3 H8 122.345
C2 N1 H6 126.447 C3 N1 H6 126.489
C3 C5 H9 128.041 N4 C2 H7 125.659
N4 C5 H9 121.242 C5 C3 H8 132.524

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