____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 17.II.2012 Zbigniew KISIEL ______________________________________________________________________________ 2-CHLOROPROPANE ______________________________________________________________________________ ! ! This fit is to be compared with the r0 results in Table 2, p.104 of ! R.H.Schwendeman, "Structural parameters from rotational spectra", ! in "Critical evaluation of chemical and physical structural ! information", D.R.Lide and M.A.Paul, Eds., National Academy of ! Sciences, Washingtom, D.C. (1974). ! NUMBER OF ATOMS = 13 (including 2 dummy atoms) NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 0.0000000 2 1 0 0 1.000000 0.000000 0.000000 0.0000000 3 2 1 0 3.000000 90.000000 0.000000 12.0000000 4 3 2 1 1.520000 56.450000 90.000000 12.0000000 5 3 2 1 1.520000 56.450000 -90.000000 12.0000000 6 4 3 5 1.092000 111.000000 180.000000 1.0078250 7 4 3 5 1.092000 109.600000 60.000000 1.0078250 8 4 3 5 1.092000 109.600000 -60.000000 1.0078250 9 5 3 4 1.092000 111.000000 180.000000 1.0078250 10 5 3 4 1.092000 109.600000 60.000000 1.0078250 11 5 3 4 1.092000 109.600000 -60.000000 1.0078250 12 3 2 1 1.796800 127.157000 0.000000 34.9688510 13 3 2 1 1.090900 127.800000 -180.000000 1.0078250 TOTAL NUMBER OF PARAMETERS: 12 Parameters to be fitted: ------------------------ R(12, 3) = 1.796800 R( 4, 3) = 1.520000 , and at 1 more atom(s): 5 R(13, 3) = 1.090900 R( 6, 4) = 1.092000 , and at 5 more atom(s): 7 8 9 10 11 A( 4, 3, 2) = 56.450000 , and at 1 more atom(s): 5 A(12, 3, 2) = 127.157000 A(13, 3, 2) = 127.800000 A( 7, 4, 3) = 109.600000 , and at 3 more atom(s): 8 10 11 A( 6, 4, 3) = 111.000000 , and at 1 more atom(s): 9 D( 6, 4, 3, 5) = 180.000000 , and at 1 more atom(s): -9 D(11, 5, 3, 4) = -60.000000 , and at 1 more atom(s): -7 D(10, 5, 3, 4) = 60.000000 , and at 1 more atom(s): -8 ! ! Rotational constants are from: Tobiason+Schwendeman JCP 40,1014(1964) ! NO OF CONSTANTS TO FIT TO: 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 ! ! 37Cl ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 12 4 36.9658990 ! ! CDCl ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 13 4 2.0141022 ! ! 13CHCl ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 3 4 13.0033544 ! ! 13CH3 ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 4 4 13.0033544 ! ! CH2D alpha ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 6 4 2.0141022 ! ! CH2D beta ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 7 4 2.0141022 ! ! CH2D gama ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 8 4 2.0141022 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R(12, 3) = 1.803164 +- 0.003150 CCl R( 4, 3) = 1.524302 +- 0.001885 CC and at atom 5 R(13, 3) = 1.094586 +- 0.003823 CH_S R( 6, 4) = 1.089704 +- 0.001988 CH_2 and at atom 7 8 9 10 11 A( 4, 3, 2) = 56.482573 +- 0.112940 CCC/2 and at atom 5 A(12, 3, 2) = 126.784055 +- 0.262130 A(13, 3, 2) = 127.846120 +- 0.438097 A( 7, 4, 3) = 109.539529 +- 0.186768 CCH_2=CCH_3 and at atom 8 10 11 A( 6, 4, 3) = 110.725743 +- 0.204989 CCH_1 and at atom 9 D( 6, 4, 3, 5) = 180.545490 +- 0.474889 and at atom -9 D(11, 5, 3, 4) = -60.164974 +- 0.366748 and at atom -7 D(10, 5, 3, 4) = 59.146149 +- 0.340897 and at atom -8 Chi-squared = 0.0005971566 Deviation of fit = 0.007054 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 62.63924 62.63674 0.00250 8068.0900 8068.4118 -0.3218 1 b 110.56638 110.56046 0.00592 4570.8200 4571.0646 -0.2446 1 c 157.55822 157.54872 0.00950 3207.5700 3207.7633 -0.1933 2 a 62.64289 62.64074 0.00215 8067.6200 8067.8970 -0.2770 2 b 113.50888 113.50730 0.00159 4452.3300 4452.3922 -0.0622 2 c 160.49790 160.49156 0.00634 3148.8200 3148.9445 -0.1245 3 a 64.84963 64.84649 0.00314 7793.0900 7793.4670 -0.3770 3 b 113.05993 113.06511 -0.00518 4470.0100 4469.8051 0.2049 3 c 157.84708 157.84362 0.00347 3201.7000 3201.7703 -0.0703 4 a 62.79240 62.79426 -0.00186 8048.4100 8048.1717 0.2383 4 b 110.98718 110.98421 0.00297 4553.4900 4553.6118 -0.1218 4 c 157.81258 157.81495 -0.00237 3202.4000 3202.3520 0.0480 5 a 64.19802 64.20728 -0.00926 7872.1900 7871.0542 1.1358 5 b 111.98096 111.98493 -0.00397 4513.0800 4512.9200 0.1600 5 c 160.50300 160.51207 -0.00907 3148.7200 3148.5421 0.1779 6 a 67.27076 67.27205 -0.00129 7512.6100 7512.4661 0.1439 6 b 111.11480 111.11811 -0.00331 4548.2600 4548.1245 0.1355 6 c 162.61737 162.61708 0.00029 3107.7800 3107.7855 -0.0055 7 a 64.16322 64.16525 -0.00204 7876.4600 7876.2100 0.2500 7 b 115.64393 115.64505 -0.00112 4370.1300 4370.0877 0.0423 7 c 164.10061 164.10920 -0.00859 3079.6900 3079.5288 0.1612 8 a 65.69182 65.68394 0.00788 7693.1800 7694.1031 -0.9231 8 b 113.27152 113.26779 0.00373 4461.6600 4461.8071 -0.1471 8 c 160.49536 160.49543 -0.00008 3148.8700 3148.8685 0.0015 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R(12, 3) 1.000 2: R( 4, 3) -0.818 1.000 3: R(13, 3) -0.139 -0.383 1.000 4: R( 6, 4) -0.176 -0.351 0.700 1.000 5: A( 4, 3, 2) 0.772 -0.966 0.426 0.412 1.000 6: A(12, 3, 2) -0.714 0.203 0.724 0.738 -0.124 1.000 7: A(13, 3, 2) 0.771 -0.619 0.017 -0.191 0.579 -0.518 1.000 8: A( 7, 4, 3) 0.323 0.079 -0.655 -0.783 -0.229 -0.776 0.213 1.000 9: A( 6, 4, 3) 0.491 -0.149 -0.454 -0.606 -0.031 -0.753 0.427 0.691 10: D( 6, 4, 3, 5) 0.062 0.346 -0.560 -0.555 -0.465 -0.534 0.128 0.493 11: D(11, 5, 3, 4) 0.398 -0.063 -0.420 -0.477 0.114 -0.627 0.264 0.560 12: D(10, 5, 3, 4) -0.823 0.588 0.278 0.263 -0.604 0.704 -0.562 -0.348 9 10 11 12 9: A( 6, 4, 3) 1.000 10: D( 6, 4, 3, 5) 0.673 1.000 11: D(11, 5, 3, 4) 0.283 0.084 1.000 12: D(10, 5, 3, 4) -0.437 -0.072 -0.507 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -2.223927 0.000000 -2.263331 0.0000000 2 -2.852129 0.000000 -1.485281 0.0000000 3 -0.517979 0.000000 0.399326 12.0000000 4 -1.172868 -1.270838 -0.129435 12.0000000 5 -1.172868 1.270838 -0.129435 12.0000000 6 -0.671367 -2.155112 0.263008 1.0078250 7 -2.220493 -1.292574 0.169669 1.0078250 8 -1.117257 -1.283872 -1.217641 1.0078250 9 -0.671367 2.155112 0.263008 1.0078250 10 -1.117257 1.283872 -1.217641 1.0078250 11 -2.220493 1.292574 0.169669 1.0078250 12 1.229329 0.000000 -0.046003 34.9688510 13 -0.538448 0.000000 1.493721 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -2.22393 0.00784 0.00000 0.00000 -2.26333 0.00520 2 -2.85213 0.00507 0.00000 0.00000 -1.48528 0.00741 3 -0.51798 0.00292 0.00000 0.00000 0.39933 0.00258 4 -1.17287 0.00119 -1.27084 0.00043 -0.12944 0.00040 5 -1.17287 0.00119 1.27084 0.00043 -0.12944 0.00040 6 -0.67137 0.00305 -2.15511 0.00152 0.26301 0.00837 7 -2.22049 0.00140 -1.29257 0.00242 0.16967 0.00958 8 -1.11726 0.00273 -1.28387 0.00238 -1.21764 0.00212 9 -0.67137 0.00305 2.15511 0.00152 0.26301 0.00837 10 -1.11726 0.00273 1.28387 0.00238 -1.21764 0.00212 11 -2.22049 0.00140 1.29257 0.00242 0.16967 0.00958 12 1.22933 0.00027 0.00000 0.00000 -0.04600 0.00040 13 -0.53845 0.00567 0.00000 0.00000 1.49372 0.00205 | | | NOTES: 1/ only the uncertainties for those coordinates which are completely defined by the fitted internals should be trusted 2/ the uncertainties are somewhat limited by the linear approximation coord=(d coord/d parameter)*parameter used for evaluation 3/ only the effect of the internals R, A, and D is propagated ______________________________________________________________________________