ACRYLONITRILE: ! ! Input data file for the STRFIT program from the PROSPE site for ! determining the r_e^SE geometry by using the alpha corrections ! at the CCSD(T) level ! 7 1 0 0 0 0.000000 .000000 .000000 12.000000 2 1 0 0 1.340000 .000000 .000000 12.000000 3 1 2 0 1.087000 121.800000 .000000 1.007825 4 1 2 3 1.089000 119.400000 180.000000 1.007825 5 2 1 3 1.085000 120.400000 180.000000 1.007825 6 2 1 4 1.432000 122.200000 180.000000 12.000000 7 6 2 1 1.159000 180.000000 180.000000 14.0030740052 NO OF PARAMETERS TO BE FITTED: 11 atom no., parameter no. 2 1 0 r(C=C) atom no., parameter no. 6 1 0 r(C-C) atom no., parameter no. 7 1 0 r(CN) atom no., parameter no. 3 1 0 r(C-Hc) atom no., parameter no. 4 1 0 r(C-Ht) atom no., parameter no. 5 1 0 r(C-Hu) atom no., parameter no. 3 2 0 A(C=C-Hc) atom no., parameter no. 4 2 0 A(C=C-Ht) atom no., parameter no. 5 2 0 A(C=C-Hu) atom no., parameter no. 6 2 0 A(C=C-C) atom no., parameter no. 7 2 0 A(C-CN) ! ! All rotational constants are for the S-reduction and are derived as follows: ! ! 1/ in the case of coupled fits the g.s. subset is subjected to ! an effective fit ! 2/ Colmont et al, J.Mol.Spectrosc. 181,330-344 (1997) published A-reduction ! constants and those have been converted to S-reduction by using ! the CONVC program from the PROSPE site ! 3/ the corrections are Be-B^S values form CFOUR evaluated at the ! CCSD(T)/cc-pVTZ level ! 4/ One published constant: A =41618.2 for CHD(c)=CH-CN from Colmont et al. ! not used due to very large deviation ! NO OF CONSTANTS TO BE FITTED: 58 constant,species,value 1 1 49850.69649 134.537 ! PARENT, JMS 2009 constant,species,value 2 1 4971.163635 15.199 constant,species,value 3 1 4513.877241 20.307 constant,species,value 1 2 49195.2020 124.828 ! 13CH2=CH-CN, this work constant,species,value 2 2 4837.579734 14.916 constant,species,value 3 2 4398.242378 19.711 constant,species,value 1 3 40176.327 144.289 ! CH2=CD-13CN, Colmont et al. constant,species,value 2 3 4910.898 14.261 constant,species,value 3 3 4369.543 19.573 constant,species,value 1 4 39638.934 136.250 ! 13CH2=CD-CN, Colmont et al. constant,species,value 2 4 4805.9973 14.070 constant,species,value 3 4 4280.0928 19.113 constant,species,value 1 5 49655.3431 131.181 ! CH2=CH-C15N, this work constant,species,value 2 5 4819.668220 14.620 constant,species,value 3 5 4387.046124 19.494 constant,species,value 1 6 48639.6433 127.025 ! CH2=13CH-CN, JMS 2009 constant,species,value 2 6 4948.97991 14.730 constant,species,value 3 6 4485.38300 19.894 constant,species,value 1 7 40196.5430 144.216 ! CH2=CD-CN, this work constant,species,value 2 7 4934.35201 14.295 constant,species,value 3 7 4388.38784 19.664 constant,species,value 1 8 39527.06 137.280 ! CH2=13CD-CN, Colmont et al. constant,species,value 2 8 4913.0625 13.873 constant,species,value 3 8 4363.315 19.269 constant,species,value 1 9 49799.6058 133.354 ! CH2=CH-13CN, this work constant,species,value 2 9 4948.364930 15.153 constant,species,value 3 9 4494.654549 20.209 constant,species,value 210 4865.7243 12.764 ! CHD(c)=CH-CN, Colmont et al. constant,species,value 310 4349.5221 18.492 constant,species,value 211 4638.5909 14.821 ! CHD(t)=CH-CN, Colmont et al. constant,species,value 311 4238.2085 18.934 constant,species,value 112 34292.81 147.176 ! CHD(c)=CD-CN, Colmont et al. constant,species,value 212 4835.1717 12.272 constant,species,value 312 4231.3312 18.119 constant,species,value 113 40173.53 131.706 ! CHD(t)=CD-CN, Colmont et al. constant,species,value 213 4610.2562 14.108 constant,species,value 313 4130.1175 18.397 constant,species,value 114 34297.039 141.901 ! CD2=CD-CN, Colmont et al. constant,species,value 214 4528.7803 12.445 constant,species,value 314 3995.1221 17.156 constant,species,value 115 47962.983 117.399 ! 13CH2=13CHCN, this work constant,species,value 215 4818.7010 14.466 constant,species,value 315 4372.4772 19.319 constant,species,value 116 49143.268 123.642 ! 13CH2=CH13CN, this work constant,species,value 216 4813.9503 14.865 constant,species,value 316 4378.2818 19.609 constant,species,value 117 48597.436 126.257 ! CH2=13CH13CN, this work constant,species,value 217 4925.5833 14.678 constant,species,value 317 4465.7804 19.790 constant,species,value 118 48449.248 123.916 ! CH2=13CHC15N, this work constant,species,value 218 4796.6006 14.160 constant,species,value 318 4358.2478 19.086 constant,species,value 119 48995.133 121.425 ! 13CH2=CHC15N, this work constant,species,value 219 4689.3004 14.349 constant,species,value 319 4273.7615 18.921 constant,species,value 120 49598.159 129.778 ! CH2=CH13C15N, this work constant,species,value 220 4800.2635 14.579 constant,species,value 320 4370.5192 19.409 ! ! Species 2 = 13CH2=CH-CN ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 1 4 13.0033548378 ! ! Species 3 = CH2=CD-13CN ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 6 4 13.0033548378 atom no.,parameter no.,value 5 4 2.0141017778 ! ! Species 4 = 13CH2=CD-CN ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 1 4 13.0033548378 atom no.,parameter no.,value 5 4 2.0141017778 ! ! Species 5 = CH2=CH-C15N ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 7 4 15.0001088984 ! ! Species 6 = CH2=13CH-CN ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 2 4 13.0033548378 ! ! Species 7 = CH2=CD-CN ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 5 4 2.0141017778 ! ! Species 8 = CH2=13CD-CN ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 5 4 2.0141017778 ! ! Species 9 = CH2=CH-13CN ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 6 4 13.0033548378 ! ! Species 10 = CHD(c)=CH-CN ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 3 4 2.0141017778 ! ! Species 11 = CHD(t)=CH-CN ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 4 4 2.0141017778 ! ! Species 12 = CHD(c)=CD-CN ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 3 4 2.0141017778 atom no.,parameter no.,value 5 4 2.0141017778 ! ! Species 13 = CHD(t)=CD-CN ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 4 4 2.0141017778 atom no.,parameter no.,value 5 4 2.0141017778 ! ! Species 14 = CD2=CD-CN ! NO OF CHANGES FROM PARENT SP.: 3 atom no.,parameter no.,value 3 4 2.0141017778 atom no.,parameter no.,value 4 4 2.0141017778 atom no.,parameter no.,value 5 4 2.0141017778 ! ! Species 15 = 13CH2=13CHCN ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 1 4 13.0033548378 atom no.,parameter no.,value 2 4 13.0033548378 ! ! Species 16 = 13CH2=CH13CN ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 1 4 13.0033548378 atom no.,parameter no.,value 6 4 13.0033548378 ! ! Species 17 = CH2=13CH13CN ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 6 4 13.0033548378 ! ! Species 18 = CH2=13CHC15N ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 2 4 13.0033548378 atom no.,parameter no.,value 7 4 15.0001088984 ! ! Species 19 = 13CH2=CHC15N ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 1 4 13.0033548378 atom no.,parameter no.,value 7 4 15.0001088984 ! ! Species 20 = CH2=CH13C15N ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 6 4 13.0033548378 atom no.,parameter no.,value 7 4 15.0001088984 //////////////////////////////////////////////////////////////////////////////////// ! ! All rotational constants are for the S-reduction and are derived as follows: ! ! 1/ in the case of coupled fits the g.s. subset is subjected to ! an effective fit ! 2/ Colmont et al, J.Mol.Spectrosc. 181,330-344 (1997) published A-reduction ! constants and those have been converted to S-reduction by using ! the CONVC program from the PROSPE site ! 3/ the corrections are Be-B^S values form CFOUR evaluated at the ! CCSD(T)/cc-pVTZ level ! 4/ One published constant: A =41618.2 for CHD(c)=CH-CN from Colmont et al. ! not used due to very large deviation ! NO OF CONSTANTS TO BE FITTED: 58 constant,species,value 1 1 49850.69649 134.537 ! PARENT, JMS 2009 constant,species,value 2 1 4971.163635 15.199 constant,species,value 3 1 4513.877241 20.307 constant,species,value 1 2 49195.2020 124.828 ! 13CH2=CH-CN, this work constant,species,value 2 2 4837.579734 14.916 constant,species,value 3 2 4398.242378 19.711 constant,species,value 1 3 40176.327 144.289 ! CH2=CD-13CN, Colmont et al. constant,species,value 2 3 4910.898 14.261 constant,species,value 3 3 4369.543 19.573 constant,species,value 1 4 39638.934 136.250 ! 13CH2=CD-CN, Colmont et al. constant,species,value 2 4 4805.9973 14.070 constant,species,value 3 4 4280.0928 19.113 constant,species,value 1 5 49655.3431 131.181 ! CH2=CH-C15N, this work constant,species,value 2 5 4819.668220 14.620 constant,species,value 3 5 4387.046124 19.494 constant,species,value 1 6 48639.6433 127.025 ! CH2=13CH-CN, JMS 2009 constant,species,value 2 6 4948.97991 14.730 constant,species,value 3 6 4485.38300 19.894 constant,species,value 1 7 40196.5430 144.216 ! CH2=CD-CN, this work constant,species,value 2 7 4934.35201 14.295 constant,species,value 3 7 4388.38784 19.664 constant,species,value 1 8 39527.06 137.280 ! CH2=13CD-CN, Colmont et al. constant,species,value 2 8 4913.0625 13.873 constant,species,value 3 8 4363.315 19.269 constant,species,value 1 9 49799.6058 133.354 ! CH2=CH-13CN, this work constant,species,value 2 9 4948.364930 15.153 constant,species,value 3 9 4494.654549 20.209 constant,species,value 210 4865.7243 12.764 ! CHD(c)=CH-CN, Colmont et al. constant,species,value 310 4349.5221 18.492 constant,species,value 211 4638.5909 14.821 ! CHD(t)=CH-CN, Colmont et al. constant,species,value 311 4238.2085 18.934 constant,species,value 112 34292.81 147.176 ! CHD(c)=CD-CN, Colmont et al. constant,species,value 212 4835.1717 12.272 constant,species,value 312 4231.3312 18.119 constant,species,value 113 40173.53 131.706 ! CHD(t)=CD-CN, Colmont et al. constant,species,value 213 4610.2562 14.108 constant,species,value 313 4130.1175 18.397 constant,species,value 114 34297.039 141.901 ! CD2=CD-CN, Colmont et al. constant,species,value 214 4528.7803 12.445 constant,species,value 314 3995.1221 17.156 constant,species,value 115 47962.983 117.399 ! 13CH2=13CHCN, this work constant,species,value 215 4818.7010 14.466 constant,species,value 315 4372.4772 19.319 constant,species,value 116 49143.268 123.642 ! 13CH2=CH13CN, this work constant,species,value 216 4813.9503 14.865 constant,species,value 316 4378.2818 19.609 constant,species,value 117 48597.436 126.257 ! CH2=13CH13CN, this work constant,species,value 217 4925.5833 14.678 constant,species,value 317 4465.7804 19.790 constant,species,value 118 48449.248 123.916 ! CH2=13CHC15N, this work constant,species,value 218 4796.6006 14.160 constant,species,value 318 4358.2478 19.086 constant,species,value 119 48995.133 121.425 ! 13CH2=CHC15N, this work constant,species,value 219 4689.3004 14.349 constant,species,value 319 4273.7615 18.921 constant,species,value 120 49598.159 129.778 ! CH2=CH13C15N, this work constant,species,value 220 4800.2635 14.579 constant,species,value 320 4370.5192 19.409 ! ////////////////////////////////////////////////////////////////////////////////////