____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8.I.2001 Zbigniew KISIEL ______________________________________________________________________________ 2-CHLOROPROPANE, Tobiason+Schwendeman JCP 40,1014(1964) ______________________________________________________________________________ NUMBER OF ATOMS = 13 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 .000000 .000000 .000000 .000001 2 1 0 0 1.000000 .000000 .000000 .000001 3 2 1 0 3.000000 90.000000 .000000 12.000000 4 3 2 1 1.520000 56.450000 90.000000 12.000000 5 3 2 1 1.520000 56.450000 -90.000000 12.000000 6 4 3 5 1.092000 111.000000 180.000000 1.007825 7 4 3 5 1.092000 109.600000 60.000000 1.007825 8 4 3 5 1.092000 109.600000 -60.000000 1.007825 9 5 3 4 1.092000 111.000000 180.000000 1.007825 10 5 3 4 1.092000 109.600000 60.000000 1.007825 11 5 3 4 1.092000 109.600000 -60.000000 1.007825 12 3 2 1 1.796800 127.157000 .000000 34.968851 13 3 2 1 1.090900 127.800000 180.000000 1.007825 NO OF PARAMETERS TO BE FITTED: 12 R(12, 3) = 1.7968 R( 4, 3) = 1.5200 , and at 1 more atom(s): 5 R(13, 3) = 1.0909 R( 6, 4) = 1.0920 , and at 5 more atom(s): 7 8 9 10 11 A( 4, 3, 2) = 56.4500 , and at 1 more atom(s): 5 A(12, 3, 2) = 127.1570 A(13, 3, 2) = 127.8000 A( 7, 4, 3) = 109.6000 , and at 3 more atom(s): 8 10 11 A( 6, 4, 3) = 111.0000 , and at 1 more atom(s): 9 D( 6, 4, 3, 5) = 180.0000 , and at 1 more atom(s): 9 D( 7, 4, 3, 5) = 60.0000 , and at 1 more atom(s): 10 D( 8, 4, 3, 5) = -60.0000 , and at 1 more atom(s): 11 NO OF CONSTANTS TO BE FITTED: 24 A = 8068.09000 B = 4570.82000 C = 3207.57000 Isotopic species 2: A = 8067.62000 B = 4452.33000 C = 3148.82000 Isotopic species 3: A = 7793.09000 B = 4470.01000 C = 3201.70000 Isotopic species 4: A = 8048.41000 B = 4553.49000 C = 3202.40000 Isotopic species 5: A = 7872.19000 B = 4513.08000 C = 3148.72000 Isotopic species 6: A = 7512.61000 B = 4548.26000 C = 3107.78000 Isotopic species 7: A = 7876.46000 B = 4370.13000 C = 3079.69000 Isotopic species 8: A = 7693.18000 B = 4461.66000 C = 3148.87000 ISOTOPIC SPECIES. 2, changes from parent species: atom no.,parameter no.,value 12 4 36.9658990 ISOTOPIC SPECIES. 3, changes from parent species: atom no.,parameter no.,value 13 4 2.0141022 ISOTOPIC SPECIES. 4, changes from parent species: atom no.,parameter no.,value 3 4 13.0033544 ISOTOPIC SPECIES. 5, changes from parent species: atom no.,parameter no.,value 4 4 13.0033544 ISOTOPIC SPECIES. 6, changes from parent species: atom no.,parameter no.,value 6 4 2.0141022 ISOTOPIC SPECIES. 7, changes from parent species: atom no.,parameter no.,value 7 4 2.0141022 ISOTOPIC SPECIES. 8, changes from parent species: atom no.,parameter no.,value 8 4 2.0141022 ______________________________________________________________________________ Isot.species 1: A = 8106.23086 B = 4589.00849 C = 3220.49658 Isot.species 2: A = 8105.72097 B = 4469.90255 C = 3161.45666 Isot.species 3: A = 7831.28270 B = 4488.13317 C = 3214.62986 Isot.species 4: A = 8086.15938 B = 4571.66045 C = 3215.10514 Isot.species 5: A = 7908.29737 B = 4530.57896 C = 3161.08348 Isot.species 6: A = 7544.53270 B = 4565.49494 C = 3119.49871 Isot.species 7: A = 7913.51376 B = 4386.47206 C = 3091.49510 Isot.species 8: A = 7726.98860 B = 4479.63967 C = 3161.32564 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R(12, 3) = 1.802996 +- .003134 R( 4, 3) = 1.524430 +- .001662 and at N= 5 R(13, 3) = 1.094275 +- .003181 R( 6, 4) = 1.089523 +- .001639 and at N= 7 8 9 10 11 A( 4, 3, 2) = 56.473273 +- .093742 and at N= 5 A(12, 3, 2) = 126.775003 +- .227080 A(13, 3, 2) = 127.850142 +- .433501 A( 7, 4, 3) = 109.551774 +- .158623 and at N= 8 10 11 A( 6, 4, 3) = 110.766788 +- .189705 and at N= 9 D( 6, 4, 3, 5) = 180.690775 +- .364888 and at N= 9 D( 7, 4, 3, 5) = 60.099576 +- .375389 and at N= 10 D( 8, 4, 3, 5) = -59.153098 +- .335439 and at N= 11 Chi-squared = .000584 Weighted deviation of fit = .006974 Ni Type Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 62.63925 62.63657 .00268 8068.09000 8068.43526 -.34526 1 b 110.56639 110.56141 .00498 4570.82000 4571.02581 -.20581 1 c 157.55824 157.54875 .00948 3207.57000 3207.76307 -.19307 2 a 62.64289 62.64057 .00232 8067.62000 8067.91909 -.29909 2 b 113.50890 113.50823 .00067 4452.33000 4452.35628 -.02628 2 c 160.49792 160.49156 .00636 3148.82000 3148.94483 -.12483 3 a 64.84964 64.84601 .00363 7793.09000 7793.52643 -.43643 3 b 113.05994 113.06539 -.00545 4470.01000 4469.79473 .21527 3 c 157.84710 157.84329 .00382 3201.70000 3201.77744 -.07744 4 a 62.79241 62.79425 -.00184 8048.41000 8048.17472 .23528 4 b 110.98719 110.98508 .00211 4553.49000 4553.57661 -.08661 4 c 157.81260 157.81474 -.00214 3202.40000 3202.35658 .04342 5 a 64.19803 64.20767 -.00965 7872.19000 7871.00725 1.18275 5 b 111.98097 111.98511 -.00414 4513.08000 4512.91313 .16687 5 c 160.50302 160.51209 -.00907 3148.72000 3148.54211 .17789 6 a 67.27077 67.27293 -.00216 7512.61000 7512.36868 .24132 6 b 111.11482 111.11609 -.00128 4548.26000 4548.20774 .05226 6 c 162.61739 162.61704 .00035 3107.78000 3107.78663 -.00663 7 a 64.16322 64.16474 -.00152 7876.46000 7876.27379 .18621 7 b 115.64394 115.64507 -.00112 4370.13000 4370.08752 .04248 7 c 164.10063 164.10842 -.00779 3079.69000 3079.54384 .14616 8 a 65.69183 65.68419 .00764 7693.18000 7694.07517 -.89517 8 b 113.27153 113.26679 .00474 4461.66000 4461.84678 -.18678 8 c 160.49537 160.49667 -.00129 3148.87000 3148.84465 .02535 Correlation coefficients: R(12, 3) = 1.000 R( 4, 3) = -.903 1.000 R(13, 3) = -.187 -.175 1.000 R( 6, 4) = -.235 -.123 .572 1.000 A( 4, 3, 2) = .900 -.961 .180 .149 1.000 A(12, 3, 2) = -.834 .547 .628 .646 -.530 1.000 A(13, 3, 2) = .767 -.708 .033 -.219 .705 -.577 1.000 A( 7, 4, 3) = .401 -.213 -.522 -.699 .080 -.704 .237 1.000 A( 6, 4, 3) = .529 -.437 -.278 -.473 .284 -.651 .460 .578 1.000 D( 6, 4, 3, 5) = .082 .005 -.261 -.249 -.091 -.250 .163 .174 .612 1.000 D( 7, 4, 3, 5) = -.376 .159 .393 .469 -.240 .598 -.263 -.545 -.311 -.105 1.000 D( 8, 4, 3, 5) = .823 -.635 -.374 -.363 .684 -.838 .565 .448 .510 .163 -.504 1.000 ______________________________________________________________________________