____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ vinyl cyanide ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 95 Lines read in 95 Lines fitted ---> 11 field free and 84 at non-zero field 2 Constants fitted TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 ! !----------------------------------------------------------------------- ! The 1_01<-0_00 transition !----------------------------------------------------------------------- ! 1. 1 0 1 0 0 0 0 0 2 0 0.0 9486.92480 0.00023 9486.9246 0.0000 0.00 2. 1 0 1 0 0 0 0 0 2 0 997.4 9487.10840 0.00240 9487.1060 37.0038 1369.28 3. 1 0 1 0 0 0 0 0 2 0 1999.4 9487.70360 0.00390 9487.6997 74.1782 5502.41 4. 1 0 1 0 0 0 0 0 2 0 2999.9 9488.84720 0.00428 9488.8429 111.2970 12387.03 5. 1 0 1 0 0 0 0 0 2 0 2977.0 9488.81410 0.00466 9488.8094 110.4474 12198.63 6. 1 0 1 0 0 0 0 0 2 0 3738.8 9490.12060 0.00355 9490.1171 138.7104 19240.57 7. 1 0 1 0 0 0 0 0 2 0 4280.8 9491.28960 0.00270 9491.2869 158.8187 25223.39 ! 8. 1 0 1 0 0 0 2 2 2 2 0.0 9484.08300 -0.00087 9484.0839 0.0000 0.00 9. 1 0 1 0 0 0 2 2 2 2 997.5 9484.28570 0.00260 9484.2831 37.0075 1369.55 10. 1 0 1 0 0 0 2 2 2 2 1999.7 9484.82420 0.00245 9484.8217 74.1894 5504.06 11. 1 0 1 0 0 0 2 2 2 2 3000.9 9485.58790 0.00525 9485.5827 111.3341 12395.29 12. 1 0 1 0 0 0 2 2 2 2 3999.8 9486.53710 0.00441 9486.5327 148.3936 22020.65 13. 1 0 1 0 0 0 2 2 2 2 5001.7 9487.70210 0.00191 9487.7002 185.5643 34434.11 14. 1 0 1 0 0 0 2 2 2 2 6001.0 9489.09330 -0.00300 9489.0963 222.6386 49567.93 ! 15. 1 0 1 0 0 0 2 0 2 0 3000.9 9485.21420 0.00528 9485.2089 111.3341 12395.29 16. 1 0 1 0 0 0 2 0 2 0 4000.3 9486.09030 0.00751 9486.0828 148.4121 22026.15 17. 1 0 1 0 0 0 2 0 2 0 5002.0 9487.20990 0.00123 9487.2087 185.5754 34438.24 18. 1 0 1 0 0 0 2 0 2 0 6001.0 9488.58110 0.00057 9488.5805 222.6386 49567.93 19. 1 0 1 0 0 0 2 0 2 0 7002.9 9490.19880 -0.00703 9490.2058 259.8093 67500.87 ! 20. 1 0 1 0 0 0 4 0 2 0 0.0 9485.22270 -0.00004 9485.2227 0.0000 0.00 21. 1 0 1 0 0 0 4 0 2 0 2499.4 9486.53130 0.00404 9486.5273 92.7284 8598.55 22. 1 0 1 0 0 0 4 0 2 0 3000.8 9487.01320 0.00333 9487.0099 111.3304 12394.46 23. 1 0 1 0 0 0 4 0 2 0 4002.3 9488.08300 0.00408 9488.0789 148.4863 22048.18 24. 1 0 1 0 0 0 4 0 2 0 5000.1 9489.30770 0.00408 9489.3036 185.5049 34412.08 25. 1 0 1 0 0 0 0 0 2 0 6003.4 9490.73490 -0.00310 9490.7380 222.7276 49607.59 ! !----------------------------------------------------------------------- ! The 2_02<-1_01 transition !----------------------------------------------------------------------- ! 26. 2 0 2 1 0 1 2 0 0 0 0.0 18965.58790 0.00115 18965.5868 0.0000 0.00 27. 2 0 2 1 0 1 2 0 0 0 3000.0 18965.44340 -0.00201 18965.4454 111.3007 12387.85 28. 2 0 2 1 0 1 2 0 0 0 3999.5 18965.01950 -0.00172 18965.0212 148.3824 22017.35 29. 2 0 2 1 0 1 2 0 0 0 4999.9 18964.33790 -0.00203 18964.3399 185.4975 34409.33 30. 2 0 2 1 0 1 2 0 4 0 5998.3 18963.45410 0.00234 18963.4518 222.5384 49523.34 31. 2 0 2 1 0 1 2 0 4 0 7000.9 18962.37990 0.00112 18962.3788 259.7351 67462.32 32. 2 0 2 1 0 1 2 0 4 0 8000.3 18961.14360 0.00193 18961.1417 296.8131 88098.01 ! 33. 2 0 2 1 0 1 4 0 2 0 0.0 18966.53580 0.00173 18966.5341 0.0000 0.00 34. 2 0 2 1 0 1 4 0 2 0 2000.2 18966.80660 0.00528 18966.8013 74.2079 5506.81 35. 2 0 2 1 0 1 4 0 2 0 4000.2 18967.60550 0.00258 18967.6029 148.4084 22025.05 36. 2 0 2 1 0 1 4 0 2 0 4999.7 18968.20800 0.00426 18968.2037 185.4901 34406.58 37. 2 0 2 1 0 1 4 0 2 0 5998.3 18968.93950 0.00224 18968.9373 222.5384 49523.34 38. 2 0 2 1 0 1 4 0 2 0 7001.2 18969.80860 0.00066 18969.8079 259.7462 67468.11 39. 2 0 2 1 0 1 4 0 2 0 8000.1 18970.81250 0.00387 18970.8086 296.8057 88093.61 40. 2 0 2 1 0 1 4 0 2 0 9001.2 18971.94630 0.00117 18971.9451 333.9467 111520.41 41. 2 0 2 1 0 1 4 0 2 0 10000.1 18973.20710 -0.00533 18973.2124 371.0062 137645.57 42. 2 0 2 1 0 1 4 0 2 0 11002.3 18974.62010 0.00242 18974.6177 408.1880 166617.46 43. 2 0 2 1 0 1 4 0 2 0 12003.8 18976.15140 -0.00434 18976.1557 445.3439 198331.21 ! 44. 2 0 2 1 0 1 4 2 4 2 0.0 18965.39650 0.00130 18965.3952 0.0000 0.00 45. 2 0 2 1 0 1 4 2 4 2 2001.4 18965.21880 -0.00284 18965.2216 74.2524 5513.42 46. 2 0 2 1 0 1 4 2 4 2 2999.6 18964.82620 -0.00152 18964.8277 111.2859 12384.55 47. 2 0 2 1 0 1 4 2 4 2 4000.5 18964.13090 -0.00185 18964.1327 148.4195 22028.36 48. 2 0 2 1 0 1 4 2 4 2 5000.4 18963.13280 -0.00276 18963.1356 185.5161 34416.21 49. 2 0 2 1 0 1 4 2 4 2 5997.9 18961.83590 0.00066 18961.8352 222.5236 49516.73 50. 2 0 2 1 0 1 4 2 4 2 7001.8 18960.22370 0.00561 18960.2181 259.7685 67479.67 51. 2 0 2 1 0 1 4 2 4 2 8002.0 18958.30470 -0.00107 18958.3058 296.8762 88135.45 ! 52. 2 0 2 1 0 1 6 2 4 2 0.0 18966.61780 0.00079 18966.6170 0.0000 0.00 53. 2 0 2 1 0 1 6 2 4 2 2400.9 18966.38480 -0.00155 18966.3864 89.0740 7934.17 54. 2 0 2 1 0 1 6 2 4 2 4399.8 18965.32420 -0.00263 18965.3268 163.2337 26645.23 55. 2 0 2 1 0 1 6 2 4 2 4999.9 18964.84480 -0.00324 18964.8480 185.4975 34409.33 56. 2 0 2 1 0 1 6 2 4 2 5998.3 18963.91120 -0.00008 18963.9113 222.5384 49523.34 57. 2 0 2 1 0 1 6 2 4 2 7000.9 18962.80660 -0.00013 18962.8067 259.7351 67462.32 58. 2 0 2 1 0 1 6 2 4 2 8003.6 18961.54640 0.00345 18961.5430 296.9355 88170.70 ! 59. 2 0 2 1 0 1 6 4 4 4 2000.2 18966.83980 0.00308 18966.8367 74.2079 5506.81 60. 2 0 2 1 0 1 6 4 4 4 4000.2 18967.53910 0.00251 18967.5366 148.4084 22025.05 61. 2 0 2 1 0 1 6 4 4 4 4999.7 18968.09180 0.00318 18968.0886 185.4901 34406.58 62. 2 0 2 1 0 1 6 4 4 4 5998.3 18968.78320 0.00190 18968.7813 222.5384 49523.34 63. 2 0 2 1 0 1 6 4 4 4 7001.2 18969.62110 0.00165 18969.6194 259.7462 67468.11 64. 2 0 2 1 0 1 6 4 4 4 8000.1 18970.59870 0.00367 18970.5950 296.8057 88093.61 65. 2 0 2 1 0 1 6 4 4 4 9001.2 18971.71390 0.00177 18971.7121 333.9467 111520.41 66. 2 0 2 1 0 1 6 4 4 4 10000.1 18972.96000 -0.00443 18972.9644 371.0062 137645.57 67. 2 0 2 1 0 1 6 4 4 4 11002.3 18974.36130 0.00340 18974.3579 408.1880 166617.46 68. 2 0 2 1 0 1 6 4 4 4 12003.8 18975.88380 -0.00286 18975.8867 445.3439 198331.21 ! !----------------------------------------------------------------------- ! The 2_11<-1_10 transition !----------------------------------------------------------------------- ! 69. 2 1 1 1 1 0 4 2 4 2 0.0 19427.30470 -0.00016 19427.3049 0.0000 0.00 70. 2 1 1 1 1 0 4 2 4 2 4002.4 19428.31640 0.00184 19428.3146 148.4900 22049.29 71. 2 1 1 1 1 0 4 2 4 2 5000.2 19428.90620 0.00111 19428.9051 185.5086 34413.46 72. 2 1 1 1 1 0 4 2 4 2 5999.0 19429.62500 0.00240 19429.6226 222.5644 49534.90 73. 2 1 1 1 1 0 4 2 4 2 7002.0 19430.46880 -0.00322 19430.4720 259.7759 67483.53 74. 2 1 1 1 1 0 4 2 4 2 8000.8 19431.44340 -0.00350 19431.4469 296.8316 88109.02 ! !----------------------------------------------------------------------- ! The 2_12<-3_03 b-type transition !----------------------------------------------------------------------- ! 75. 2 1 2 3 0 3 2 2 4 2 0.0 15982.32420 0.00089 15982.3233 0.0000 0.00 76. 2 1 2 3 0 3 2 2 4 2 1000.1 15982.06840 0.00171 15982.0667 37.1040 1376.70 77. 2 1 2 3 0 3 2 2 4 2 1400.4 15981.89420 0.01105 15981.8831 51.9552 2699.34 78. 2 1 2 3 0 3 2 2 4 2 1799.6 15981.69800 0.00071 15981.6973 66.7656 4457.65 79. 2 1 2 3 0 3 2 2 4 2 2598.3 15981.29320 -0.00025 15981.2934 96.3976 9292.49 80. 2 1 2 3 0 3 4 2 4 2 3001.2 15981.05510 0.00085 15981.0542 111.3453 12397.77 81. 2 1 2 3 0 3 4 2 4 2 3401.3 15980.78660 -0.00069 15980.7873 126.1891 15923.68 ! 82. 2 1 2 3 0 3 4 0 6 0 0.0 15982.97900 0.00038 15982.9786 0.0000 0.00 83. 2 1 2 3 0 3 4 0 6 0 1400.4 15982.77060 -0.00072 15982.7713 51.9552 2699.34 84. 2 1 2 3 0 3 4 0 6 0 1799.6 15982.63580 -0.00052 15982.6363 66.7656 4457.65 85. 2 1 2 3 0 3 4 0 6 0 3001.2 15982.02780 0.00082 15982.0270 111.3453 12397.77 86. 2 1 2 3 0 3 4 0 6 0 3401.3 15981.75670 0.00017 15981.7565 126.1891 15923.68 ! ! 87. 2 1 2 3 0 3 6 0 8 0 0.0 15982.39060 0.00077 15982.3898 0.0000 0.00 88. 2 1 2 3 0 3 6 0 8 0 3001.2 15981.61030 0.00056 15981.6097 111.3453 12397.77 89. 2 1 2 3 0 3 6 0 8 0 3401.3 15981.34390 0.00153 15981.3424 126.1891 15923.68 ! 90. 2 1 2 3 0 3 6 4 8 4 1000.1 15982.19980 -0.00722 15982.2070 37.1040 1376.70 91. 2 1 2 3 0 3 6 4 8 4 1799.6 15981.91600 0.00645 15981.9095 66.7656 4457.65 92. 2 1 2 3 0 3 6 4 8 4 3001.2 15981.28050 -0.00241 15981.2829 111.3453 12397.77 93. 2 1 2 3 0 3 6 4 8 4 3401.3 15981.01720 0.00043 15981.0168 126.1891 15923.68 94. 2 1 2 3 0 3 6 4 8 4 4000.0 15980.55800 -0.00254 15980.5605 148.4010 22022.85 95. 2 1 2 3 0 3 6 4 8 4 4399.0 15980.21980 0.00281 15980.2170 163.2040 26635.54 Standard deviation = 0.003229 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 3.820846075 +- 0.000239875 0.000000000 Mu.b = 0.686666198 +- 0.008105310 0.000000001 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 49850.69644 1:Xab /MHz -0.56 B /MHz 4971.212964 1:XJ.a/kHz 0. C /MHz 4513.828178 1:XK.a/kHz 0. DJ /kHz 2.244175 1:XJbc/kHz 0. DJK /kHz -85.38563 1:Ma /MHz -0.00219 DK /kHz 2715.218 1:Mb-c/MHz 0.000641 dJ /kHz 0.4566775 1:Tr /MHz -0.00438 dK /kHz 24.6335 1:Xd /kHz 0. HJ / Hz 0.0064366 1:Xbc /MHz 0. HJK / Hz 0.0031 1:Xac /MHz 0. HKJ / Hz -7.8969 HK / Hz 385.84 hJ / Hz 0.0023767 hJK / Hz 0.1447 Mu.a /D 3.82084(23) hK / Hz 38.79 Mu.b /D 0.6866(81) LKKJ /mHz 0.742 Mu.c /D 0. 1:Xa /MHz -3.789073 d /cm 26.954 1:Xb-c/MHz -0.416948 k /cm 0. 1:X.bb /MHz 1.686062500000 1:X.cc /MHz 2.103010500000 CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.6033 1.0000 ------------------------------------------------------------------------------