Table S11. Stark effect measurements and results of fitting the dipole moment for the A-sublevel in the ground state of pyruvonitrile by means of the QSTARK program. \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ CUT HERE \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ ____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 10b.X.2007 Zbigniew KISIEL ------------------------------------------------------------------------------ pyruvonitrile A-state ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 45 Lines read in 44 Lines fitted ---> 8 field free and 36 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 1. 1 1 1 0 0 0 2 2 2 2 0.0 13189.07060 0.00057 13189.0700 0.0000 0.00 2. 1 1 1 0 0 0 2 2 2 2 1999.2 13189.39310 0.00331 13189.3898 74.1708 5501.31 3. 1 1 1 0 0 0 2 2 2 2 3001.1 13190.06540 -0.00014 13190.0655 111.3415 12396.94 ! 4. 1 1 1 0 0 0 2 0 2 0 1399.9 13188.38380 0.00969 13188.3741 51.9366 2697.41 5. 1 1 1 0 0 0 2 0 2 0 2000.1 13187.64840 -0.00286 13187.6513 74.2042 5506.26 ! 6. 1 1 1 0 0 0 4 0 2 0 0.0 13188.52600 0.00092 13188.5251 0.0000 0.00 7. 1 1 1 0 0 0 4 0 2 0 1998.7 13188.87650 0.00458 13188.8719 74.1523 5498.56 8. 1 1 1 0 0 0 4 0 2 0 3001.1 13189.53570 0.00056 13189.5351 111.3415 12396.94 ! 9. 1 1 1 0 0 0 0 0 2 0 0.0 13187.70290 -0.00469 13187.7076 0.0000 0.00 10. 1 1 1 0 0 0 0 0 2 0 1399.8 13187.17580 -0.00050 13187.1763 51.9329 2697.03 11. 1 1 1 0 0 0 0 0 2 0 2000.2 13186.50440 0.00329 13186.5011 74.2079 5506.81 12. 1 1 1 0 0 0 0 0 2 0 2399.0 13185.89990 -0.00029 13185.9002 89.0035 7921.62 ! 13. 2 0 2 1 0 1 2 2 2 2 0.0 14172.63030 -0.00065 14172.6309 0.0000 0.00 14. 2 0 2 1 0 1 2 2 2 2 2002.7 14172.64750 0.00474 14172.6428 74.3007 5520.59 15. 2 0 2 1 0 1 2 2 2 2 2995.9 14172.85060 0.00106 14172.8495 111.1486 12354.02 16. 2 0 2 1 0 1 2 2 2 2 4001.1 14173.35110 0.00021 14173.3509 148.4418 22034.96 17. 2 0 2 1 0 1 2 2 2 2 5002.0 14174.16120 -0.00229 14174.1635 185.5754 34438.24 ! 18. 2 0 2 1 0 1 4 0 2 0 0.0 14170.33140 0.00115 14170.3302 0.0000 0.00 19. 2 0 2 1 0 1 4 0 2 0 2999.9 14171.31550 0.00131 14171.3142 111.2970 12387.03 20. 2 0 2 1 0 1 4 0 2 0 4002.9 14172.08250 0.00038 14172.0821 148.5086 22054.80 21. 2 0 2 1 0 1 4 0 2 0 5003.0 14173.06350 -0.00333 14173.0668 185.6125 34452.01 ! 22. 2 0 2 1 0 1 4 2 2 2 3599.4 14170.84040 0.00336 14170.8370 133.5386 17832.56 23. 2 0 2 1 0 1 4 2 2 2 4001.8 14170.97020 0.00183 14170.9684 148.4678 22042.68 24. 2 0 2 1 0 1 4 2 2 2 5000.7 14171.30470 0.00143 14171.3033 185.5272 34420.34 ! 25. 2 0 2 1 0 1 6 4 4 4 0.0 14170.43910 0.00138 14170.4377 0.0000 0.00 26. 2 0 2 1 0 1 6 4 4 4 2999.9 14171.23730 0.00321 14171.2341 111.2970 12387.03 27. 2 0 2 1 0 1 6 4 4 4 4002.9 14171.92710 0.00257 14171.9245 148.5086 22054.80 28. 2 0 2 1 0 1 6 4 4 4 5003.0 14172.85010 -0.00078 14172.8509 185.6125 34452.01 ! 29. 2 0 2 1 0 1 6 2 4 2 3001.7 14170.50440 -0.00395 14170.5083 111.3638 12401.90 30. 2 0 2 1 0 1 6 2 4 2 3600.2 14170.44630 -0.00210 14170.4484 133.5683 17840.49 31. 2 0 2 1 0 1 6 2 4 2 4000.8 14170.39110 -0.00033 14170.3914 148.4307 22031.66 32. 2 0 2 1 0 1 6 2 4 2 4998.8 14170.21050 0.00033 14170.2102 185.4567 34394.19 ! 33. 2 0 2 1 0 1 2 0 0 0 0.0 14169.20160 -0.00065 14169.2023 0.0000 0.00 34. 2 0 2 1 0 1 2 0 0 0 2000.2 14169.44240 0.00411 14169.4383 74.2079 5506.81 35. 2 0 2 1 0 1 2 0 0 0 2999.9 14169.61330 0.00393 14169.6094 111.2970 12387.03 36. 2 0 2 1 0 1 2 0 0 0 3600.3 14169.66890 0.00705 14169.6619 133.5720 17841.48 37. 2 0 2 1 0 1 2 0 0 0 4999.1 14169.59430 -0.00692 14169.6012 185.4678 34398.32 ! 38. 2 0 2 1 0 1 4 2 4 2 0.0 14168.95880 -0.00004 14168.9588 0.0000 0.00 39. 2 0 2 1 0 1 4 2 4 2 2000.5 14168.92840 -0.00779-- 14168.9362 74.2190 5508.47 40. 2 0 2 1 0 1 4 2 4 2 3600.7 14168.39990 -0.00012 14168.4000 133.5869 17845.45 41. 2 0 2 1 0 1 4 2 4 2 4002.6 14168.12450 -0.00155 14168.1260 148.4974 22051.49 42. 2 0 2 1 0 1 4 2 4 2 4400.2 14167.79540 0.00058 14167.7948 163.2485 26650.07 43. 2 0 2 1 0 1 4 2 4 2 4995.1 14167.19000 0.00135 14167.1887 185.3194 34343.29 ! 44. 2 0 2 1 0 1 4 4 4 4 2000.2 14169.14750 0.00349 14169.1440 74.2079 5506.81 45. 2 0 2 1 0 1 4 4 4 4 2999.9 14169.33980 0.00275 14169.3370 111.2970 12387.03 Standard deviation = 0.003175 ITERATION NO = 5 CONSTANTS, deviations and changes: Mu.a = 2.461633295 +- 0.000883696 0.000000000 Mu.b = 2.442186006 +- 0.000988667 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 10185.865970000000743 1:Xab /MHz -0.52 B /MHz 4157.707159999999930 1:XJ.a/kHz 0. C /MHz 3002.760177000000112 1:XK.a/kHz 0. DJ /kHz 0.836735 1:XJbc/kHz 0. DJK /kHz 18.021360000000001 1:Ma /MHz 0. DK /kHz -6.6654 1:Mb-c/MHz 0. dJ /kHz 0.276439 1:Tr /MHz 0. dK /kHz 10.681289999999998 1:Xd /kHz 0. HJ / Hz 0.00177 HJK / Hz 0.22178 HKJ / Hz -0.3981 HK / Hz 0.2759 hJ / Hz 0.0008984 hJK / Hz 0.12274 Mu.a /D 2.46163(88) hK / Hz 0.629499999999999 Mu.b /D 2.44218(98) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -4.571600000000000 d /cm 26.954000000000000 1:Xb-c/MHz -0.93788 k /cm 0. 1:X.bb /MHz 1.816860000000 1:X.cc /MHz 2.754740000000 CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.4121 1.0000 ------------------------------------------------------------------------------ \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ CUT HERE \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ pyruvonitrile A-state --------------------------------------------- Fit frequencies(1) or differences(2) = 1 spin of nucleus 1 (units of 1/2) = 2 spin of nucleus 2 (units of 1/2) = 0 Number of iterations = 5 Excess in F and J over value in data = 2 Dump options (0,1,2,3) = 0 Freq. contributions options (0,1,2) = 0 Number of transitions = 45 21 *-------------*-*------------------------ ---- A = 0 10185.86597 B = 0 4157.70716 C = 0 3002.760177 DJ = 0 0.836735E-3 DJK = 0 18.02136E-3 DK = 0 -6.6654E-3 dJ = 0 0.276439E-3 dK = 0 10.68129E-3 HJ = 0 0.001770E-6 HJK = 0 0.22178E-6 HKJ = 0 -0.3981E-6 HK = 0 0.2759E-6 hJ = 0 0.0008984E-6 hJK = 0 0.12274E-6 hK = 0 0.6295E-6 LKKJ = 0 0.0000 I1: X.aa = 0 -4.5716 I1: Xbb-Xcc = 0 -0.93788 I1: Xab = 0 -0.52 I1: XJ.aa = 0 0.0 I1: XK.aa = 0 0.0 I1: XJ.b-c = 0 0.0 I1: Maa = 0 0.0 I1: Mbb-Mcc = 0 0.0 I1: Trace(M) = 0 0.0 I1: X.d = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 experiment JCP1959 mu.a = 1 2.458474739 2.42 mu.b = 1 2.443287891 2.46 mu.c = 0 0.0 0.0 d = 0 26.954 k = 0 0.0 1 1 1 0 0 0 2 2 2 2 13189.0706 0.0 1 1 1 1 0 0 0 2 2 2 2 13189.3931 1999.2 1 1 1 1 0 0 0 2 2 2 2 13190.0654 3001.1 1 ! 1 1 1 0 0 0 2 0 2 0 13188.3838 1399.9 1 1 1 1 0 0 0 2 0 2 0 13187.6484 2000.1 1 ! 1 1 1 0 0 0 4 0 2 0 13188.5260 0.0 1 1 1 1 0 0 0 4 0 2 0 13188.8765 1998.7 1 1 1 1 0 0 0 4 0 2 0 13189.5357 3001.1 1 ! 1 1 1 0 0 0 0 0 2 0 13187.7029 0.0 1 1 1 1 0 0 0 0 0 2 0 13187.1758 1399.8 1 1 1 1 0 0 0 0 0 2 0 13186.5044 2000.2 1 1 1 1 0 0 0 0 0 2 0 13185.8999 2399.0 1 ! 2 0 2 1 0 1 2 2 2 2 14172.6303 0.0 1 2 0 2 1 0 1 2 2 2 2 14172.6475 2002.7 1 2 0 2 1 0 1 2 2 2 2 14172.8506 2995.9 1 2 0 2 1 0 1 2 2 2 2 14173.3511 4001.1 1 2 0 2 1 0 1 2 2 2 2 14174.1612 5002.0 1 ! 2 0 2 1 0 1 4 0 2 0 14170.3314 0.0 1 2 0 2 1 0 1 4 0 2 0 14171.3155 2999.9 1 2 0 2 1 0 1 4 0 2 0 14172.0825 4002.9 1 2 0 2 1 0 1 4 0 2 0 14173.0635 5003.0 1 ! 2 0 2 1 0 1 4 2 2 2 14170.8404 3599.4 1 2 0 2 1 0 1 4 2 2 2 14170.9702 4001.8 1 2 0 2 1 0 1 4 2 2 2 14171.3047 5000.7 1 ! 2 0 2 1 0 1 6 4 4 4 14170.4391 0.0 1 2 0 2 1 0 1 6 4 4 4 14171.2373 2999.9 1 2 0 2 1 0 1 6 4 4 4 14171.9271 4002.9 1 2 0 2 1 0 1 6 4 4 4 14172.8501 5003.0 1 ! 2 0 2 1 0 1 6 2 4 2 14170.5044 3001.7 1 2 0 2 1 0 1 6 2 4 2 14170.4463 3600.2 1 2 0 2 1 0 1 6 2 4 2 14170.3911 4000.8 1 2 0 2 1 0 1 6 2 4 2 14170.2105 4998.8 1 ! 2 0 2 1 0 1 2 0 0 0 14169.2016 0.0 1 2 0 2 1 0 1 2 0 0 0 14169.4424 2000.2 1 2 0 2 1 0 1 2 0 0 0 14169.6133 2999.9 1 2 0 2 1 0 1 2 0 0 0 14169.6689 3600.3 1 2 0 2 1 0 1 2 0 0 0 14169.5943 4999.1 1 ! 2 0 2 1 0 1 4 2 4 2 14168.9588 0.0 1 2 0 2 1 0 1 4 2 4 2 14168.9284 2000.5 0 2 0 2 1 0 1 4 2 4 2 14168.3999 3600.7 1 2 0 2 1 0 1 4 2 4 2 14168.1245 4002.6 1 2 0 2 1 0 1 4 2 4 2 14167.7954 4400.2 1 2 0 2 1 0 1 4 2 4 2 14167.1900 4995.1 1 ! 2 0 2 1 0 1 4 4 4 4 14169.1475 2000.2 1 2 0 2 1 0 1 4 4 4 4 14169.3398 2999.9 1 ! ! J' K-1' K+1' J K-1 K+1 F' M.F' F M.F ! Frequency VOLMIN VOLMAX ITYPRE NVSTEP FLOWER FUPPER ! ! *** F and MF in units of 1/2 *** \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ CUT HERE \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/