HCN - constants from Pearson,Cresswell,Winnewissers Z.Nat. 31a,1394(1976) ! ! Data set reproducing the results in column 1, Table 7 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! 3 0 1 0 0 0 .000000 .000000 .000000 1.0078252 2 1 0 0 1.062000 .000000 .000000 12.0000000 3 2 1 0 1.157000 180.000000 .000000 14.0030744 ! ! The parameter set is for an r.m(1L) fit, to reproduce the r0 fit FIX the ! values of the two rm parameters to zero ! NO OF PARAMETERS TO BE FITTED: 4 atom no., parameter no. 2 1 atom no., parameter no. 3 1 c.b -4 2 0 0.0 0.02111 Laurie correction -6 2 0 0.0 -0.005842 ! ! Only B constants since this is a linear molecule ! NO OF CONSTANTS TO BE FITTED: 8 constant,species,value 2 1 44315.9757 1,12,14 constant,species,value 2 2 43170.140 1,13,14 constant,species,value 2 3 43027.644 1,12,15 constant,species,value 2 4 41863.953 1,13,15 constant,species,value 2 5 36207.4627 2,12,14 constant,species,value 2 6 35587.619 2,13,14 constant,species,value 2 7 35169.791 2,12,15 constant,species,value 2 8 34531.276 2,13,15 ! ! 1H 13C 14N ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 2 4 13.0033544 ! ! 1H 12C 15N ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 3 4 15.0001077 ! ! 1H 13C 15N ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 2 4 13.0033544 atom no.,parameter no.,value 3 4 15.0001077 ! ! 2H 12C 14N ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 1 4 2.0141022 ! ! 2H 13C 14N ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 1 4 2.0141022 atom no.,parameter no.,value 2 4 13.0033544 ! ! 2H 12C 15N ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 1 4 2.0141022 atom no.,parameter no.,value 3 4 15.0001077 ! ! 2H 13C 15N ! NO OF CHANGES FROM PARENT SP.: 3 atom no.,parameter no.,value 1 4 2.0141022 atom no.,parameter no.,value 2 4 13.0033544 atom no.,parameter no.,value 3 4 15.0001077 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- ______________________________________________________________________________ rm(1L) fit ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.064222 +- 0.000329 R( 3, 2) = 1.153381 +- 0.000112 c_b = 0.021107 +- 0.001113 Laurie d_H( 2, 1) = -0.005842 +- 0.000950 Chi-squared = 0.0000000089 Deviation of fit = 0.000047 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 b 11.40399 11.40404 -0.00005 44315.9757 44315.7994 0.1763 2 b 11.70668 11.70670 -0.00002 43170.1400 43170.0747 0.0653 3 b 11.74545 11.74544 0.00001 43027.6440 43027.6904 -0.0464 4 b 12.07194 12.07189 0.00005 41863.9530 41864.1252 -0.1722 5 b 13.95787 13.95783 0.00004 36207.4627 36207.5723 -0.1096 6 b 14.20098 14.20097 0.00001 35587.6190 35587.6422 -0.0232 7 b 14.36969 14.36970 -0.00001 35169.7910 35169.7758 0.0152 8 b 14.63540 14.63544 -0.00004 34531.2760 34531.1704 0.1056 Correlation coefficients: 1 2 3 4 1: R( 2, 1) 1.000 2: R( 3, 2) -0.775 1.000 3: c_b 0.941 -0.942 1.000 4: Laurie d_H( 2, 1) -0.999 0.784 -0.947 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.622453 0.000000 0.000000 1.0078252 2 -0.558231 0.000000 0.000000 12.0000000 3 0.595149 0.000000 0.000000 14.0030744 ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 0.00000 11.35234 11.35234 0.00000 0.05169 -0.01936 2 0.00000 11.65381 11.65381 0.00000 0.05288 -0.01911 3 0.00000 11.69292 11.69292 0.00000 0.05251 -0.01960 4 0.00000 12.01812 12.01812 0.00000 0.05376 -0.01935 5 0.00000 13.90608 13.90608 0.00000 0.05174 -0.02689 6 0.00000 14.14821 14.14821 0.00000 0.05276 -0.02655 7 0.00000 14.31715 14.31715 0.00000 0.05255 -0.02724 8 0.00000 14.58182 14.58182 0.00000 0.05362 -0.02690 ** Only this value is the total EPSILON for the degenerate constant in linear and symmetric tops, the other value does not contain the rm() c and d contributions. ______________________________________________________________________________ r0 fit ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.062418 +- 0.000217 R( 3, 2) = 1.156773 +- 0.000060 c_b = [ 0.000000 ] FIXED Laurie d_H( 2, 1) = [ 0.000000 ] FIXED Chi-squared = 0.0000038501 Deviation of fit = 0.000801 ______________________________________________________________________________