CF3CH2Cl = HCFC133a, r_e^SE fit ! ! Declaration avoids using dihedral angles by means of dummy atoms 5 and 8 at ! bisectors of F'CF' and HCH ! ! key angles are related by: ! cos(beta) = cos(psi) * cos(alpha/2) ! where beta = A(HCC) ! alpha = A(HCH) ! psi = A(HCH bisector.CC) ! ! Starting values from MP2/aug-cc-pVTZ calculation ! 10 1 0 0 0 0.0000000 0.0000000 0.0000000 34.9688500 2 1 0 0 1.7659547 0.0000000 0.0000000 12.0000000 3 2 1 0 1.5107040 111.2511601 0.0000000 12.0000000 4 3 2 1 1.3456268 108.7279302 -180.0000000 18.9984050 5 3 2 1 0.7854937 130.0814079 0.0000000 0.0000000 6 3 5 4 1.3363163 53.9985865 90.0000000 18.9984050 7 3 5 4 1.3363163 53.9985865 -90.0000000 18.9984050 8 2 3 4 0.6192126 123.8777149 0.0000000 0.0000000 9 2 8 1 1.0854938 55.2188559 -90.0000000 1.0078250 10 2 8 1 1.0854938 55.2188559 90.0000000 1.0078250 ! ! ! Structural Parameters: ! ! overriding alpha/2 and C-H are estimates based on CH2ClF calibration ! made by comparing r_e^SE and MP2/aug-cc-pVTZ calculation ! ! overriding gamma is calculated from estimated HCC and alpha/2 where ! HCC is from comparison between r_m^rho and MP2/aug-cc-pVTZ for ! ethyl chloride ! ! --++--++++++++++++++ cccccccccccccccccccc NO OF PARAMETERS TO BE FITTED: 11 atom no., parameter no. 2 1 0 1.8 C-Cl this initial value gives quick convergence atom no., parameter no. 3 1 0 C-C atom no., parameter no. 4 1 0 C-F atom no., parameter no. 6 1 1 C-F' 7 atom no., parameter no. FIX 9 1 1 1.0856 C-H from CH2ClF calibration 10 atom no., parameter no. 3 2 0 Cl-C-C atom no., parameter no. 4 2 0 C-C-F atom no., parameter no. 5 2 0 phi atom no., parameter no. FIX 8 2 0 123.588 psi from CH2ClF+CH2ClCH3 calibration atom no., parameter no. 6 2 1 F'CF'/2 7 atom no., parameter no. FIX 9 2 1 55.106 HCH/2 from CH2ClF calibration 10 ! ! !----------------------------------------------------------------------- ! ! Constants for the parent + 13C + 37Cl isotopic species ! ! ++--++++++++++++++--------------++++++++++++++ NO OF CONSTANTS TO BE FITTED: 18 constant,species,value 1 1 5332.845695 33.42582622 parent Be-B^A from constant,species,value 2 1 1803.398752 11.17831223 MP2/aug-cc-pVDZ constant,species,value 3 1 1784.676242 11.09063424 constant,species,value 1 2 5332.821578 33.39827484 37Cl ISOMASS scaled constant,species,value 2 2 1756.199541 10.83592658 constant,species,value 3 2 1738.438412 10.74930833 constant,species,value 1 3 5285.63733 33.10362021 13C1 constant,species,value 2 3 1802.134983 11.05455937 constant,species,value 3 3 1778.125852 10.93657522 constant,species,value 1 4 5333.39146 32.85554394 13C2 constant,species,value 2 4 1799.883355 11.03242353 constant,species,value 3 4 1781.231543 10.94591868 constant,species,value 1 5 5285.53961 33.07799531 13C1 37Cl constant,species,value 2 5 1755.18690 10.71467235 constant,species,value 3 5 1732.39521 10.59998099 constant,species,value 1 6 5333.36724 32.82803171 13C2 37Cl constant,species,value 2 6 1752.56295 10.69345078 constant,species,value 3 6 1734.87318 10.60795927 ! ! 37Cl = atom 1 (isotopic species 2) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 1 4 36.96590259 ! ! 13C1 = atom 2 (isotopic species 3) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 2 4 13.0033548378 ! ! 13C2 = atom 3 (isotopic species 4) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 3 4 13.0033548378 ! ! 13C1 + 37Cl (isotopic species 5) ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 1 4 36.96590259 atom no.,parameter no.,value 2 4 13.0033548378 ! ! 13C2 + 37Cl (isotopic species 6) ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 1 4 36.96590259 atom no.,parameter no.,value 3 4 13.0033548378 -------------------------------------------------------------------------------