Ab initio vibrational analysis of hexafluoroethane C2F6

@article{Mar2006AbIV,
  title={Ab initio vibrational analysis of hexafluoroethane C2F6},
  author={George R. De Mar{\'e} and Yu. N. Panchenko},
  journal={Journal of Structural Chemistry},
  year={2006},
  volume={47},
  pages={232-240}
}
Quantum mechanical geometry optimizations and the calculation of vibrational frequencies of hexafluoroethane have been performed at the HF/6-31G*, MP2/6-31G*, CCSD/cc-pVDZ, and B3LYP/6-31G* levels. The force fields obtained were scaled. The necessity is stressed of carrying out the detailed analysis of the vibrational spectra of small reference molecules to determine sets of scale factors which are transferable to quantum mechanical force fields of large molecules for the purpose of predicting… 
2 Citations
Isotope effects in the vibrational spectrum of perfluoroethane
Abstract IR spectrum of solution of perfluoroethane with the natural isotope composition in liquid N 2 at T  = 77 K is recorded. Relative intensities for the * ν 1 , * ν 5 , and * ν 10 bands of the
The Trifluoromethyl Sulfinyl and Oxathiyl Radicals.
Two hitherto unreported sulfur-centered radicals CF3 SO. and CF3 OS. were generated in the gas phase through high-vacuum flash pyrolyses of sulfoxide CF3 S(O)X (X=CF3 , Cl, PhO) precursors. The CF3

References

SHOWING 1-10 OF 47 REFERENCES
An ab initio examination of the harmonic frequencies of ethylene and its isotopomers
Abstract The results of a complete MP2/6-31G geometry optimization and harmonic force field computation of ethylene are reported. The empirical scale factors necessary to correct the computed force
Structure and vibrational assignment of gouche-1,3-butadiene
Abstract The completely optimized structures and harmonic force fields of the s-trans(anti) - and gouche -isomers of 1,3-butadiene have been computed at the ab initio Hartree—Fock level using the
Structure of the High-Energy Conformer of 1,3-Butadiene
The experimental vibrational frequencies of s-trans-1,3-butadiene, for which the assignments are well-established, are used to determine the scale factors for its quantum mechanical force field
An ab initio structural and vibrational analysis of gauche,trans,trans- and gauche,cis,trans-hexa-1,3,5-trienes
The results of complete geometry optimizations of the high energy stable gauche,Trans,trans- and gauche,Cis,trans- rotamers of hexa-1,3,5-trienes are reported at the RHF/6-31G//RHF/B-31G level. The
Tables of molecular vibrational frequencies
Fundamental vibrational frequencies of 109 molecular forms of 38 polyatomic chain molecules consisting of the CH3, CD3, CH2 CD2, CHD, O, and S groups are given as an extension of tables of molecular
VIBRATIONAL ANHARMONICITY AND SCALING THE QUANTUM MECHANICAL MOLECULAR FORCE FIELD
Abstract The interrelationship between the scale factors obtained using Pulay's method from the anharmonic and the harmonized vibrational frequencies of a light molecule and its heavy analogue is
Vibrational spectra of the α‐crystalline phase of hexafluoroethane
A synthesis of spectral evidence and x‐ray data has resulted in the solution of the crystal structure of the a form of hexafluoroethane. The space group is C2h2 with two molecules in the unit cell
The Infra‐Red Absorption Spectrum of Hexafluoroethane Gas
The infra‐red absorption of gaseous hexafluoroethane between 2 and 25μ has been investigated with prism spectrometers of high resolution. On the basis of normal vibration calculations and the known
Structure and Internal Motion of C2F6 and Si2Cl6 Vapors
The molecular structure and internal motion of C2F6 vapor and of Si2Cl6 vapor have been investigated by means of the sector‐microphotometer method of electron diffraction. Both molecules exhibit
Predictive Abilities of Scaled Quantum Mechanical Molecular Force Fields: Application to 1,3-Butadiene
The positions of some IR bands of the s-trans-1,3-butadiene-h6 and -1,1,2-d3 isotopomers in the gas phase have been measured using a Brucker IFS 120 HR spectrometer with a resolution of 2 cm−1. The
...
1
2
3
4
5
...