H2CCC data: Gottlieb,..Thaddeus.. J.Chem.Phys. 98,4478(1993) ! ! Reproduction of the results in the rightmost column of Table 10 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! 6 1 0 0 0 0.000000 .000000 .000000 1.0078250321 2 1 0 0 1.08 .000000 .000000 12. 3 2 1 0 1.32 121. .000000 12.0 4 3 2 1 1. 90. 90. 0.0000001 5 3 2 1 1.29 180. 0. 12.0 6 2 3 4 1.08 121. -90. 1.0078250321 NO OF PARAMETERS TO BE FITTED: 10 atom no., parameter no. 2 1 1 also at atom 6 atom no., parameter no. 3 1 0 atom no., parameter no. 5 1 0 atom no., parameter no. 3 2 1 6 r(m)1 parameter -4 1 0 0.001 r(m)1 parameter -4 2 0 0.001 r(m)1 parameter -4 3 0 0.001 r(m)2 parameter -5 1 0 0.001 r(m)2 parameter -5 2 0 0.001 r(m)2 parameter -5 3 0 0.001 NO OF CONSTANTS TO FIT TO: 15 species: constant,species,value 1 1 288783. constant,species,value 2 1 10588.639 constant,species,value 3 1 10203.966 constant,species,value 1 2 145155.2 D2CCC constant,species,value 2 2 9402.840 constant,species,value 3 2 8818.135 constant,species,value 1 3 288880. H2(13C)CC constant,species,value 2 3 10278.637 constant,species,value 3 3 9915.827 constant,species,value 1 4 288610. H2C(13C)C constant,species,value 2 4 10584.699 constant,species,value 3 4 10200.497 constant,species,value 1 5 288860. H2CC(13C) constant,species,value 2 5 10180.316 constant,species,value 3 5 9824.222 NO OF CHANGES FROM PARENT SP.: 2 2 = D2CCC atom no.,parameter no.,value 1 4 2.0141017780 atom no.,parameter no.,value 6 4 2.0141017780 NO OF CHANGES FROM PARENT SP.: 1 3 = H2(13C)CC atom no.,parameter no.,value 2 4 13.0033548378 NO OF CHANGES FROM PARENT SP.: 1 4 = H2C(13C)C atom no.,parameter no.,value 3 4 13.0033548378 NO OF CHANGES FROM PARENT SP.: 1 5 = H2CC(13C) atom no.,parameter no.,value 5 4 13.0033548378 ---------------------------------------------------------------------------------- ----------------------------------------------------------------------------------