Formation and vibrational spectrum of trifluoromethyl sulfur pentafluoride, CF3SF5, a new greenhouse gas.: Gaussian-2 and Gaussian-3 calculations

Trifluoromethyl sulfur pentafluoride was recently detected in the atmosphere, and measurements of its IR spectrum suggest that it is one of the most greenhouse-active gases detected to date. Though the anthropogenic source of CF3SF5 is not known for certain, its presence in the atmosphere parallels that of SF6, another greenhouse gas. Given the new interest in this molecule, we performed G2 and G3 calculations to determine a structure, vibrational frequency, and energetics of formation for CF3SF5. (C) 2002 Elsevier Science B.V. All rights reserved.