ACRYLONITRILE: ! ! Input data file for the STRFIT program from the PROSPE site for ! determining the r_0 geometry based only on a fit to B and C constants ! 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: 15 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) r(m)1 parameter FIX-4 1 0 0.0 r(m)1 parameter FIX-4 2 0 0.0 r(m)1 parameter FIX-4 3 0 0.0 Laurie FIX-6 3 2 0.0 also at 4 5 ! ! NO OF CONSTANTS TO BE FITTED: 58 constant,species,value XXX 1 1 49850.69649 ! PARENT, JMS 2009 constant,species,value 2 1 4971.163635 constant,species,value 3 1 4513.877241 constant,species,value XXX 1 2 49195.2020 ! 13CH2=CH-CN, this work constant,species,value 2 2 4837.579734 constant,species,value 3 2 4398.242378 constant,species,value XXX 1 3 40176.327 ! CH2=CD-13CN, Colmont et al. constant,species,value 2 3 4910.898 constant,species,value 3 3 4369.543 constant,species,value XXX 1 4 39638.934 ! 13CH2=CD-CN, Colmont et al. constant,species,value 2 4 4805.9973 constant,species,value 3 4 4280.0928 constant,species,value XXX 1 5 49655.3431 ! CH2=CH-C15N, this work constant,species,value 2 5 4819.668220 constant,species,value 3 5 4387.046124 constant,species,value XXX 1 6 48639.6433 ! CH2=13CH-CN, JMS 2009 constant,species,value 2 6 4948.97991 constant,species,value 3 6 4485.38300 constant,species,value XXX 1 7 40196.5430 ! CH2=CD-CN, this work constant,species,value 2 7 4934.35201 constant,species,value 3 7 4388.38784 constant,species,value XXX 1 8 39527.06 ! CH2=13CD-CN, Colmont et al. constant,species,value 2 8 4913.0625 constant,species,value 3 8 4363.315 constant,species,value XXX 1 9 49799.6058 ! CH2=CH-13CN, this work constant,species,value 2 9 4948.364930 constant,species,value 3 9 4494.654549 constant,species,value 210 4865.7243 ! CHD(c)=CH-CN, Colmont et al. constant,species,value 310 4349.5221 constant,species,value 211 4638.5909 ! CHD(t)=CH-CN, Colmont et al. constant,species,value 311 4238.2085 constant,species,value XXX 112 34292.81 ! CHD(c)=CD-CN, Colmont et al. constant,species,value 212 4835.1717 constant,species,value 312 4231.3312 constant,species,value XXX 113 40173.53 ! CHD(t)=CD-CN, Colmont et al. constant,species,value 213 4610.2562 constant,species,value 313 4130.1175 constant,species,value XXX 114 34297.039 ! CD2=CD-CN, Colmont et al. constant,species,value 214 4528.7803 constant,species,value 314 3995.1221 constant,species,value XXX 115 47962.983 ! 13CH2=13CHCN, this work constant,species,value 215 4818.7010 constant,species,value 315 4372.4772 constant,species,value XXX 116 49143.384 ! 13CH2=CH13CN, this work constant,species,value 216 4813.9554 constant,species,value 316 4378.2855 constant,species,value XXX 117 48597.436 ! CH2=13CH13CN, this work constant,species,value 217 4925.5833 constant,species,value 317 4465.7804 constant,species,value XXX 118 48449.248 ! CH2=13CHC15N, this work constant,species,value 218 4796.6006 constant,species,value 318 4358.2478 constant,species,value XXX 119 48995.133 ! 13CH2=CHC15N, this work constant,species,value 219 4689.3004 constant,species,value 319 4273.7615 constant,species,value XXX 120 49598.192 ! CH2=CH13C15N, this work constant,species,value 220 4800.2641 constant,species,value 320 4370.5191 ! ! 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 !/////////////////////////////////////////////////////////////////////////////////////////