Urocanic Acid (conformer I = conformer A), 1-D, 10-D Thu Jan 24 19:59:46 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 7 0 7 8 9 6 0 6 7 8 7320.7690 0.0038 0.010 2: 7 1 6 8 9 6 1 5 7 8 7539.8710 0.0112 0.010 3: 7 1 7 8 9 6 1 6 7 8 7147.7480 -0.0225 0.010 4: 7 2 5 8 9 6 2 4 7 8 7376.8560 -0.0100 0.010 5: 7 2 6 8 9 6 2 5 7 8 7346.6920 -0.0152 0.010 6: 8 0 8 9 10 7 0 7 8 9 8355.9770 -0.0087 0.010 7: 8 1 7 9 10 7 1 6 8 9 8614.1060 0.0110 0.010 8: 8 1 8 9 10 7 1 7 8 9 8166.3440 -0.0006 0.010 9: 8 2 7 9 10 7 2 6 8 9 8394.4220 -0.0121 0.010 10: 8 3 5 9 10 7 3 4 8 9 8407.9360 -0.0219 0.010 11: 9 0 9 10 11 8 0 8 9 10 9387.1400 -0.0089 0.010 12: 9 1 9 10 11 8 1 8 9 10 9183.9690 0.0015 0.010 13: 9 2 8 10 11 8 2 7 9 10 9441.4430 0.0047 0.010 14: 9 3 6 10 11 8 3 5 9 10 9460.9720 -0.0025 0.010 15: 9 3 7 10 11 8 3 6 9 10 9459.4580 -0.0104 0.010 16: 10 0 10 11 12 9 0 9 10 11 10413.9170 -0.0041 0.010 17: 10 1 9 11 12 9 1 8 10 11 10758.7120 0.0165 0.010 18: 10 1 10 11 12 9 1 9 10 11 10200.5560 -0.0028 0.010 19: 10 2 8 11 12 9 2 7 10 11 10574.9690 -0.0049 0.010 20: 10 2 9 11 12 9 2 8 10 11 10487.6300 -0.0009 0.010 21: 10 3 7 11 12 9 3 6 10 11 10514.8100 0.0076 0.010 22: 10 3 8 11 12 9 3 7 10 11 10512.2240 0.0030 0.010 23: 10 5 5 11 12 9 5 4 10 11 10505.9510 -0.0023 0.010 24: 11 0 11 12 13 10 0 10 11 12 11436.0630 -0.0058 0.010 25: 11 1 10 12 13 10 1 9 11 12 11828.6610 0.0073 0.010 26: 11 1 11 12 13 10 1 10 11 12 11216.0530 0.0014 0.010 27: 11 2 10 12 13 10 2 9 11 12 11532.9280 0.0036 0.010 28: 12 0 12 13 14 11 0 11 12 13 12453.4770 -0.0028 0.010 29: 12 1 11 13 14 11 1 10 12 13 12896.7360 -0.0165 0.010 30: 12 1 12 13 14 11 1 11 12 13 12230.3940 0.0025 0.010 31: 12 1 12 13 14 11 1 11 12 13 12230.3930 0.0015 0.010 32: 12 2 10 13 14 11 2 9 12 13 12725.2140 0.0062 0.010 33: 12 2 11 13 14 11 2 10 12 13 12577.2320 0.0004 0.010 34: 12 3 9 13 14 11 3 8 12 13 12625.4710 0.0103 0.010 35: 12 3 10 13 14 11 3 9 12 13 12618.9670 0.0055 0.010 36: 12 5 7 13 14 11 5 6 12 13 12609.1060 -0.0219 0.010 37: 13 0 13 14 15 12 0 12 13 14 13466.1770 -0.0020 0.010 38: 13 1 12 14 15 12 1 11 13 14 13962.7490 0.0022 0.010 39: 13 1 13 14 15 12 1 12 13 14 13243.5390 0.0010 0.010 40: 13 2 11 14 15 12 2 10 13 14 13805.7840 0.0006 0.010 41: 13 2 12 14 15 12 2 11 13 14 13620.4710 0.0040 0.010 42: 13 3 10 14 15 12 3 9 13 14 13682.6420 0.0096 0.010 43: 13 3 11 14 15 12 3 10 13 14 13672.9190 0.0091 0.010 44: 13 4 9 14 15 12 4 8 13 14 13666.1770 0.0081 0.010 45: 13 4 10 14 15 12 4 9 13 14 13665.9880 0.0035 0.010 46: 13 5 8 14 15 12 5 7 13 14 13661.1100 0.0033 0.010 47: 14 0 14 15 16 13 0 13 14 15 14474.3320 -0.0031 0.010 48: 14 1 13 15 16 13 1 12 14 15 15026.3770 0.0045 0.010 49: 14 1 14 15 16 13 1 13 14 15 14255.4660 0.0013 0.010 50: 14 2 12 15 16 13 2 11 14 15 14889.7000 0.0043 0.010 51: 14 2 13 15 16 13 2 12 14 15 14662.5490 0.0020 0.010 52: 14 3 11 15 16 13 3 10 14 15 14741.2930 0.0068 0.010 53: 14 3 12 15 16 13 3 11 14 15 14727.1990 0.0062 0.010 54: 14 4 10 15 16 13 4 9 14 15 14719.7600 0.0051 0.010 55: 14 4 11 15 16 13 4 10 14 15 14719.4370 0.0016 0.010 56: 14 5 9 15 16 13 5 8 14 15 14713.3810 0.0039 0.010 57: 15 0 15 16 17 14 0 14 15 16 15478.2580 0.0035 0.010 58: 15 1 14 16 17 14 1 13 15 16 16087.3490 0.0008 0.010 59: 15 1 15 16 17 14 1 14 15 16 15266.1590 0.0002 0.010 60: 15 2 13 16 17 14 2 12 15 16 15976.5290 -0.0059 0.010 61: 15 2 14 16 17 14 2 13 15 16 15703.3940 0.0030 0.010 62: 15 3 12 16 17 14 3 11 15 16 15801.6390 0.0031 0.010 63: 15 3 13 16 17 14 3 12 15 16 15781.7600 0.0050 0.010 64: 15 4 11 16 17 14 4 10 15 16 15773.8790 0.0082 0.010 65: 15 4 12 16 17 14 4 11 15 16 15773.3550 0.0025 0.010 66: 15 5 10 16 17 14 5 9 15 16 15765.9680 0.0055 0.010 67: 16 0 16 17 18 15 0 15 16 17 16478.3620 -0.0003 0.010 68: 16 1 15 17 18 15 1 14 16 17 17145.3720 -0.0030 0.010 69: 16 1 16 17 18 15 1 15 16 17 16275.6260 0.0049 0.010 70: 16 2 15 17 18 15 2 14 16 17 16742.9230 0.0063 0.010 71: 16 3 13 17 18 15 3 12 16 17 16863.9060 -0.0042 0.010 72: 16 3 14 17 18 15 3 13 16 17 16836.5230 -0.0047 0.010 73: 16 4 12 17 18 15 4 11 16 17 16828.5880 0.0001 0.010 74: 16 4 13 17 18 15 4 12 16 17 16827.7790 0.0106 0.010 75: 16 5 11 17 18 15 5 10 16 17 16818.8790 -0.0072 0.010 76: 17 0 17 18 19 16 0 16 17 18 17475.1710 -0.0019 0.010 77: 17 1 16 18 19 16 1 15 17 18 18200.1320 -0.0081 0.010 78: 17 1 17 18 19 16 1 16 17 18 17283.8710 0.0061 0.010 79: 17 2 15 18 19 16 2 14 17 18 18156.7500 -0.0179 0.010 80: 17 2 16 18 19 16 2 15 17 18 17781.0540 -0.0036 0.010 81: 17 3 14 18 19 16 3 13 17 18 17928.3510 -0.0023 0.010 82: 17 3 15 18 19 16 3 14 17 18 17891.4240 -0.0056 0.010 83: 17 4 13 18 19 16 4 12 17 18 17883.9640 0.0044 0.010 84: 17 4 14 18 19 16 4 13 17 18 17882.7000 -0.0012 0.010 85: 17 5 12 18 19 16 5 11 17 18 17872.1590 -0.0144 0.010 86: 18 1 18 19 20 17 1 17 18 19 18290.9130 -0.0021 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4878.977(82) 1 20000 B / /MHz 553.10305(20) 2 30000 C / /MHz 497.03122(20) 3 1100 DJK / /kHz 0.0107(60) 4 200 DJ / /kHz 0.00709(30) 5 110010000 (1 N-14) /MHz [ 1.982] 6 110040000 (1 N-14) /MHz [ 1.009] 7 110610000 (1 N-14) /MHz [ 0.032] 8 220010000 (3 N-14) /MHz [-0.201] 9 220040000 (3 N-14) /MHz [-1.182] 10 220610000 (3 N-14) /MHz [-2.934] 11 MICROWAVE AVG = -0.000258 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.007741 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.77413 0.77413 distinct frequency lines in fit: 86 distinct parameters of fit: 5 MICROWAVE lines fitted lines lines RMS RMS ERROR J range Ka range freq. range total dv=0 dv.ne.0 UNFITTD e>900 v"= 7 5 0 5 0 0 0.013980 1.39798 6 7 0 2 7148 7540 v"= 8 5 0 5 0 0 0.012830 1.28302 7 8 0 3 8166 8614 v"= 9 5 0 5 0 0 0.006602 0.66024 8 9 0 3 9184 9461 v"=10 8 0 8 0 0 0.007016 0.70158 9 10 0 5 10201 10759 v"=11 4 0 4 0 0 0.005046 0.50460 10 11 0 2 11216 11829 v"=12 9 0 9 0 0 0.010237 1.02369 11 12 0 5 12230 12897 v"=13 10 0 10 0 0 0.005384 0.53844 12 13 0 5 13244 13963 v"=14 10 0 10 0 0 0.004272 0.42720 13 14 0 5 14255 15026 v"=15 10 0 10 0 0 0.004417 0.44169 14 15 0 5 15266 16087 v"=16 9 0 9 0 0 0.005545 0.55451 15 16 0 5 16276 17145 v"=17 10 0 10 0 0 0.008394 0.83941 16 17 0 5 17284 18200 v"=18 1 0 1 0 0 0.002100 0.21000 17 18 1 1 18291 18291 -------------------------------------------------------------------------------------------- total: 86 0 86 0 0 0.007709 0.77085 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4878.977(65) 1 20000 B / /MHz 553.10306(16) 2 30000 C / /MHz 497.03123(16) 3 1100 DJK / /kHz 0.0107(47) 4 200 DJ / /kHz 0.00710(24) 5 110010000 (1 N-14) /MHz [ 1.982] 6 110040000 (1 N-14) /MHz [ 1.009] 7 110610000 (1 N-14) /MHz [ 0.032] 8 220010000 (3 N-14) /MHz [-0.201] 9 220040000 (3 N-14) /MHz [-1.182] 10 220610000 (3 N-14) /MHz [-2.934] 11 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 1100 DJK / /kHz 0.0107(47) 4 44.7 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A / B / C / -DJK / -DJ / A / 1.0000 B / 0.4022 1.0000 C / -0.5190 -0.1789 1.0000 -DJK / 0.2918 -0.1898 -0.0709 1.0000 -DJ / -0.0529 -0.5202 -0.6015 -0.1813 1.0000 Mean value of |C.ij|, i.ne.j = 0.3008 Mean value of C.ij, i.ne.j = -0.1620 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 3: -2.2 36: -2.2 10: -2.2 79: -1.8 17: 1.7 29: -1.7 5: -1.5 85: -1.4 9: -1.2 2: 1.1 7: 1.1 74: 1.1 15: -1.0 34: 1.0 4: -1.0 42: 1.0 43: 0.9 11: -0.9 6: -0.9 64: 0.8 44: 0.8 77: -0.8 21: 0.8 25: 0.7 75: -0.7 52: 0.7 70: 0.6 53: 0.6 32: 0.6 78: 0.6 60: -0.6 24: -0.6 82: -0.6 66: 0.5 35: 0.5 54: 0.5 63: 0.5 19: -0.5 69: 0.5 13: 0.5 72: -0.5 48: 0.4 83: 0.4 50: 0.4 71: -0.4 16: -0.4 41: 0.4 56: 0.4 1: 0.4 27: 0.4 3: 7 1 7 8 9 6 1 6 7 8 7147.7480 -0.0225 0.010 36: 12 5 7 13 14 11 5 6 12 13 12609.1060 -0.0219 0.010 10: 8 3 5 9 10 7 3 4 8 9 8407.9360 -0.0219 0.010 79: 17 2 15 18 19 16 2 14 17 18 18156.7500 -0.0179 0.010 17: 10 1 9 11 12 9 1 8 10 11 10758.7120 0.0165 0.010 29: 12 1 11 13 14 11 1 10 12 13 12896.7360 -0.0165 0.010 5: 7 2 6 8 9 6 2 5 7 8 7346.6920 -0.0152 0.010 85: 17 5 12 18 19 16 5 11 17 18 17872.1590 -0.0144 0.010 9: 8 2 7 9 10 7 2 6 8 9 8394.4220 -0.0121 0.010 2: 7 1 6 8 9 6 1 5 7 8 7539.8710 0.0112 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM