Molecular geometry bond lengths

A somewhat dilferent way to define a molecule is as a simplified molecular input line entry specification (SMILES) structure. It is a way of writing a single text string that defines the atoms and connectivity. It does not define the exact bond lengths, and so forth. Valid SMILES structures for ethane are CC, C2, and H3C-CH3. SMILES is used because it is a very convenient way to describe molecular geometry when large databases of compounds must be maintained. There is also a very minimal version for organic molecules called SSMILES. 

The molecular geometry of diazirine (3 R = H) was analyzed by microwave spectroscopy (62JA2651). Rotatory spectra of diazirine, of ( C)diazirine and of ( N- N)diazirine yielded the bond lengths and bond angles shown. The dipole moment of diazirine is 1.59 D. 

If tbe molecular geometry is optimized by the program, only a rough estimate of the parameters is necessary, hi term of internal coordinates, this is fairly easy. Some typical bond lengths (A) and angles are given below. 

Methylenecyclopropane, 48, 194 bond lengths, 38 rotational barrier, 38 Methylenimine, 83 MINDO A 54 Molecular geometries, 287 Molecular orbitals, 57, see also individual molecules... 

B. Molecular Geometry Bond Lengths and Valence Angles.345... 

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