1-(35Cl) t-butyl chloride, refit of literature Fri Oct 27 17:00:06 2017 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! ! 1-(35Cl) t-butyl chloride, FTMW Legon + MMW Carpenter ! 1: 1 0 2 0 0 2 6021.9824 0.0007 0.002 2: 1 0 3 0 0 2 6038.8079 -0.0001 0.002 3: 1 0 1 0 0 2 6052.2750 -0.0001 0.002 ! 4: 2 0 2 1 0 1 12054.0418 0.0008 0.002 5: 2 0 3 1 0 3 12055.4716 0.0000 0.002 6: 2 0 2 1 0 3 12067.5077 -0.0003 0.002 7: 2 0 1 1 0 1 12070.8519 -0.0004 0.002 8: 2 0 3 1 0 2 12072.3009 0.0028 0.002 0.0009 0.50 9: 2 0 4 1 0 3 12072.3009 -0.0011 0.002 0.0009 0.50 10: 2 0 2 1 0 2 12084.3348 0.0003 0.002 11: 2 0 1 1 0 2 12101.1455 -0.0002 0.002 ! 12: 2 1 3 1 1 2 12058.1262 -0.0019 0.002 13: 2 1 2 1 1 2 12064.1398 -0.0002 0.002 14: 2 1 3 1 1 3 12066.5380 -0.0008 0.002 15: 2 1 4 1 1 3 12074.9435 -0.0013 0.002 16: 2 1 2 1 1 1 12079.2878 -0.0003 0.002 17: 2 1 1 1 1 1 12087.7111 0.0003 0.002 0.0003 0.50 18: 2 1 1 1 1 1 12087.7111 0.0003 0.002 0.0003 0.50 ! 19: 6 4 7 5 4 6 36207.1400 -0.0103 0.100 20: 6 5 6 5 5 5 36208.1700 -0.0105 0.100 21: 6 3 7 5 3 6 36209.4900 0.0360 0.100 22: 6 3 6 5 3 5 36210.3800 -0.0215 0.100 23: 6 2 7 5 2 6 36211.0900 -0.0107 0.100 24: 6 1 6 5 1 5 36211.5600 0.0507 0.100 25: 6 3 8 5 3 7 36213.7800 -0.0057 0.100 26: 6 4 5 5 4 4 36217.1100 -0.0096 0.100 27: 6 5 5 5 5 4 36220.2400 0.0353 0.100 ! 28: 21 20 22 20 20 21 126701.4400 0.0119 0.100 29: 21 20 21 20 20 20 126701.9500 0.1124 0.100 30: 21 19 22 20 19 21 126703.8000 0.1104 0.100 31: 21 19 21 20 19 20 126704.1300 0.0763 0.100 32: 21 18 22 20 18 21 126705.9000 0.0648 0.100 33: 21 18 21 20 18 20 126706.2500 0.0939 0.100 0.0683 0.50 34: 21 20 20 20 20 19 126706.2500 0.0426 0.100 0.0683 0.50 35: 21 17 22 20 17 21 126707.7600 -0.1047 0.100 0.0095 0.50 36: 21 19 23 20 19 22 126707.7600 0.1236 0.100 0.0095 0.50 37: 21 17 21 20 17 20 126708.1400 -0.0047 0.100 38: 21 18 23 20 18 22 126709.4100 0.0323 0.100 39: 21 16 21 20 16 20 126710.0600 0.0401 0.100 40: 21 16 23 20 16 22 126712.6100 0.0320 0.100 41: 21 2 23 20 2 22 126724.4200 -0.0173 0.100 ! 42: 25 22 26 24 22 25 150821.6100 0.3369 0.100 -0.0302 0.25 43: 25 22 25 24 22 24 150821.6100 0.0972 0.100 -0.0302 0.25 44: 25 23 27 24 23 26 150821.6100 -0.1465 0.100 -0.0302 0.25 45: 25 23 24 24 23 23 150821.6100 -0.4085 0.100 -0.0302 0.25 46: 25 20 25 24 20 24 150826.8100 -0.1468 0.100 -0.2445 0.50 47: 25 21 24 24 21 23 150826.8100 -0.3421 0.100 -0.2445 0.50 48: 25 19 26 24 19 25 150829.3300 0.0140 0.100 -0.0953 0.25 49: 25 20 27 24 20 26 150829.3300 -0.0268 0.100 -0.0953 0.25 50: 25 20 24 24 20 23 150829.3300 -0.2139 0.100 -0.0953 0.25 51: 25 19 25 24 19 24 150829.3300 -0.1543 0.100 -0.0953 0.25 52: 25 19 27 24 19 26 150831.7800 0.1253 0.100 0.0071 0.25 53: 25 18 26 24 18 25 150831.7800 0.0446 0.100 0.0071 0.25 54: 25 18 25 24 18 24 150831.7800 -0.1023 0.100 0.0071 0.25 55: 25 19 24 24 19 23 150831.7800 -0.0390 0.100 0.0071 0.25 56: 25 18 27 24 18 26 150834.1300 0.2954 0.100 0.1333 0.25 57: 25 18 24 24 18 23 150834.1300 0.1524 0.100 0.1333 0.25 58: 25 17 25 24 17 24 150834.1300 -0.0206 0.100 0.1333 0.25 59: 25 17 26 24 17 25 150834.1300 0.1059 0.100 0.1333 0.25 60/ 25 17 27 24 17 26 150836.3700 0.4733 0.100 0.3007 0.14 61: 25 17 24 24 17 23 150836.3700 0.3506 0.100 0.3007 0.14 62: 25 16 26 24 16 25 150836.3700 0.1880 0.100 0.3007 0.14 63: 25 17 27 24 17 26 150836.3700 0.4733 0.100 0.3007 0.14 64: 25 17 24 24 17 23 150836.3700 0.3506 0.100 0.3007 0.14 65: 25 16 26 24 16 25 150836.3700 0.1880 0.100 0.3007 0.14 66: 25 16 25 24 16 24 150836.3700 0.0806 0.100 0.3007 0.14 67/ 25 16 24 24 16 23 150838.5000 0.5555 0.100 0.3494 0.33 68: 25 15 25 24 15 24 150838.5000 0.2015 0.100 0.3494 0.33 69: 25 15 26 24 15 25 150838.5000 0.2909 0.100 0.3494 0.33 70/ 25 15 27 24 15 26 150840.2200 0.5526 0.100 0.3836 0.25 71: 25 15 24 24 15 23 150840.2200 0.4671 0.100 0.3836 0.25 72: 25 14 25 24 14 26 150840.2200 0.3997 0.100 0.3836 0.25 73: 25 14 26 24 14 25 150840.2200 0.1146 0.100 0.3836 0.25 74: 25 14 27 24 14 26 150841.3500 -0.0258 0.100 -0.0603 0.50 75: 25 14 24 24 14 23 150841.3500 -0.0946 0.100 -0.0603 0.50 76: 25 13 26 24 13 25 150842.0000 0.1290 0.100 0.1007 0.50 77: 25 13 25 24 13 24 150842.0000 0.0723 0.100 0.1007 0.50 78: 25 13 27 24 13 26 150842.9900 0.0233 0.100 -0.0032 0.50 79: 25 13 24 24 13 23 150842.9900 -0.0298 0.100 -0.0032 0.50 80: 25 12 26 24 12 25 150843.6600 0.1542 0.100 81: 25 12 27 24 12 26 150844.4200 -0.0195 0.100 -0.0389 0.50 82: 25 12 24 24 12 23 150844.4200 -0.0582 0.100 -0.0389 0.50 83: 25 11 25 24 11 24 150845.0900 0.0515 0.100 84: 25 11 24 24 11 23 150845.7600 -0.0600 0.100 85: 25 10 26 24 10 25 150846.4000 0.0170 0.100 0.0088 0.50 86: 25 10 25 24 10 24 150846.4000 0.0005 0.100 0.0088 0.50 87: 25 10 27 24 10 26 150847.0200 -0.0118 0.100 -0.0185 0.50 88: 25 10 24 24 10 23 150847.0200 -0.0251 0.100 -0.0185 0.50 89: 25 9 26 24 9 25 150847.5700 -0.0553 0.100 -0.0581 0.50 90: 25 9 25 24 9 24 150847.5700 -0.0608 0.100 -0.0581 0.50 91: 25 9 27 24 9 26 150848.1100 -0.0412 0.100 -0.0424 0.50 92: 25 9 24 24 9 23 150848.1100 -0.0435 0.100 -0.0424 0.50 93: 25 0 27 24 0 26 150852.9800 0.0566 0.100 0.0788 0.25 94: 25 0 26 24 0 25 150852.9800 0.0578 0.100 0.0788 0.25 95: 25 0 25 24 0 24 150852.9800 0.0997 0.100 0.0788 0.25 96: 25 0 24 24 0 23 150852.9800 0.1010 0.100 0.0788 0.25 ! 97: 32 22 31 31 22 30 193027.0900 -0.1148 0.100 98: 32 21 33 31 21 32 193028.9600 -0.1517 0.100 -0.1864 0.50 99: 32 21 32 31 21 31 193028.9600 -0.2211 0.100 -0.1864 0.50 100: 32 21 34 31 21 33 193030.5200 0.0460 0.100 0.0133 0.50 101: 32 21 31 31 21 30 193030.5200 -0.0195 0.100 0.0133 0.50 102: 32 20 33 31 20 32 193032.4100 -0.0166 0.100 -0.0469 0.50 103: 32 20 32 31 20 31 193032.4100 -0.0771 0.100 -0.0469 0.50 104: 32 20 34 31 20 33 193033.6400 -0.0222 0.100 -0.0602 0.33 105: 32 20 31 31 20 30 193033.6400 -0.0791 0.100 -0.0602 0.33 106: 32 20 31 31 20 30 193033.6400 -0.0791 0.100 -0.0602 0.33 107: 32 19 33 31 19 32 193035.5500 -0.0297 0.100 -0.0558 0.50 108: 32 19 32 31 19 31 193035.5500 -0.0819 0.100 -0.0558 0.50 109: 32 19 34 31 19 33 193036.6500 -0.0451 0.100 -0.0694 0.50 110: 32 19 31 31 19 30 193036.6500 -0.0936 0.100 -0.0694 0.50 111: 32 18 33 31 18 32 193038.5700 -0.0012 0.100 -0.0233 0.50 112: 32 18 32 31 18 31 193038.5700 -0.0454 0.100 -0.0233 0.50 113: 32 18 34 31 18 33 193039.5900 0.0175 0.100 -0.0027 0.50 114: 32 18 31 31 18 30 193039.5900 -0.0230 0.100 -0.0027 0.50 115: 32 17 34 31 17 33 193042.2700 -0.0241 0.100 -0.0408 0.50 116: 32 17 31 31 17 30 193042.2700 -0.0573 0.100 -0.0408 0.50 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz [4500.] 1 20000 B /MHz 3017.71793(17) 2 -30000 C /MHz 3017.71793(17) = 1.00000 * 2 200 DJ /kHz 0.52790(52) 3 1100 DJK /kHz 1.2375(24) 4 110010000 chi.aa*3/2 /MHz -100.9733(41) 5 10010000 M.aa {+IMJ /MHz [ 0.] 6 10020000 M.bb {+IMJ /MHz 0.00125(31) 7 -10030000 M.cc /MHz 0.00125(31) = 1.00000 * 7 MICROWAVE AVG = 0.013682 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.096061 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.97824 0.97824 distinct frequency lines in fit: 67 distinct parameters of fit: 5 upper state lower state overall limits of quantum number 1: 1 32 0 31 0 32 limits of quantum number 2: 0 23 0 23 0 23 limits of quantum number 3: 1 34 1 33 1 34 frequency range: 6021 193042 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz [4500.] 1 20000 B /MHz 3017.71793(17) 2 -30000 C /MHz 3017.71793(17) = 1.00000 * 2 200 DJ /kHz 0.52790(52) 3 1100 DJK /kHz 1.2376(25) 4 110010000 chi.aa*3/2 /MHz -100.9733(41) 5 10010000 M.aa {+IMJ /MHz [ 0.] 6 10020000 M.bb {+IMJ /MHz 0.00126(32) 7 -10030000 M.cc /MHz 0.00126(32) = 1.00000 * 7 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 10020000 M.bb {+IMJ /MHz 0.00126(32) 7 25.4 -10030000 M.cc /MHz 0.00126(32) = 1.00000 * 7 25.4 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: B -DJ -DJK chi.aa*3 M.bb {+I B 1.0000 -DJ -0.1790 1.0000 -DJK -0.0308 -0.9042 1.0000 chi.aa*3/2 -0.1131 0.0179 0.0049 1.0000 M.bb {+IMJ 0.6203 -0.0980 -0.0295 -0.2996 1.0000 Mean value of |C.ij|, i.ne.j = 0.2297 Mean value of C.ij, i.ne.j = -0.1011 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 70: 3.8 67: 3.5 60: 3.0 46: -2.4 98: -1.9 80: 1.5 56: 1.3 97: -1.1 29: 1.1 30: 1.1 76: 1.0 48: -1.0 12: -0.9 93: 0.8 31: 0.8 109: -0.7 33: 0.7 15: -0.6 32: 0.6 74: -0.6 104: -0.6 84: -0.6 89: -0.6 107: -0.6 83: 0.5 24: 0.5 102: -0.5 8: 0.4 91: -0.4 115: -0.4 39: 0.4 4: 0.4 14: -0.4 81: -0.4 21: 0.4 27: 0.4 1: 0.3 38: 0.3 40: 0.3 42: -0.3 111: -0.2 22: -0.2 7: -0.2 87: -0.2 17: 0.2 41: -0.2 6: -0.1 16: -0.1 10: 0.1 100: 0.1 70/ 25 15 27 24 15 26 150840.2200 0.5526 0.100 0.3836 0.25 67/ 25 16 24 24 16 23 150838.5000 0.5555 0.100 0.3494 0.33 60/ 25 17 27 24 17 26 150836.3700 0.4733 0.100 0.3007 0.14 46: 25 20 25 24 20 24 150826.8100 -0.1468 0.100 -0.2445 0.50 98: 32 21 33 31 21 32 193028.9600 -0.1517 0.100 -0.1864 0.50 80: 25 12 26 24 12 25 150843.6600 0.1542 0.100 56: 25 18 27 24 18 26 150834.1300 0.2954 0.100 0.1333 0.25 97: 32 22 31 31 22 30 193027.0900 -0.1148 0.100 29: 21 20 21 20 20 20 126701.9500 0.1124 0.100 30: 21 19 22 20 19 21 126703.8000 0.1104 0.100 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM