------------------------------------------------------------------------------ TERTIARY BUTYL ISOCYANIDE ------------------------------------------------------------------------------ B = 2932.1715500000 +- .0004600000 MHz DJ = .3522100000 +- .0002400000 kHz DJK = 4.1405100000 +- .0002400000 kHz HJ = -.1600000000 +- .0410000000 mHz HJK = 12.4300000000 +- .1400000000 mHz HKJ = -12.8700000000 +- .2300000000 mHz A = 4522.0000 MHz Temp= 298.0000 K Jopt= 55.3492 Not a simple C3v symmetric top Variance covariance matrix (kHz**2) and correlation coefficients : B DJ DJK HJ HJK HKJ B 2.1160E-01 9.5551E-05 -4.9459E-06 1.3768E-08 -2.7499E-09 1.4600E-09 DJ .8655 5.7600E-08 -2.3484E-08 9.5232E-12 -1.2015E-11 -3.6211E-12 DJK -.0448 -.4077 5.7600E-08 -5.1207E-12 2.8913E-11 -1.3988E-11 HJ .7300 .9678 -.5204 1.6810E-15 -2.8930E-15 -1.6502E-16 HJK -.0427 -.3576 .8605 -.5040 1.9600E-14 -8.1788E-15 HKJ .0138 -.0656 -.2534 -.0175 -.2540 5.2900E-14 Symmetric top transition frequencies /MHz, their uncertainties /MHz, and relative intensities: _ intensity relative to intensity at J.opt | J = 44 <- 43 ( .855) J = 45 <- 44 ( .877) J = 46 <- 45 ( .897) _ K quantum number | _ calculated frequency | _ estimated error in prediction | _ intensity relative to 2*I(K=0) for this J | 0 257910.927 .015 .50 0 263766.882 .015 .50 0 269622.454 .015 .50 1 257910.567 .015 1.00 1 263766.514 .015 1.00 1 269622.078 .015 1.00 2 257909.487 .015 1.00 2 263765.409 .015 1.00 2 269620.950 .015 1.00 3 257907.686 .015 .99 3 263763.569 .015 .99 3 269619.069 .015 .99 4 257905.165 .015 .99 4 263760.992 .015 .99 4 269616.436 .015 .99 5 257901.923 .015 .98 5 263757.678 .015 .98 5 269613.051 .015 .98 6 257897.961 .015 .97 6 263753.628 .015 .97 6 269608.913 .015 .97 7 257893.278 .015 .96 7 263748.841 .015 .96 7 269604.023 .015 .96 8 257887.874 .015 .95 8 263743.318 .015 .95 8 269598.380 .015 .95 9 257881.750 .016 .94 9 263737.057 .016 .94 9 269591.983 .015 .94 10 257874.903 .016 .92 10 263730.059 .016 .93 10 269584.833 .016 .93 11 257867.335 .016 .91 11 263722.323 .016 .91 11 269576.930 .016 .91 12 257859.045 .017 .89 12 263713.849 .017 .90 12 269568.273 .017 .90 13 257850.033 .017 .87 13 263704.637 .017 .88 13 269558.861 .017 .88 14 257840.299 .018 .85 14 263694.687 .018 .86 14 269548.695 .018 .86 15 257829.841 .018 .83 15 263683.997 .018 .84 15 269537.774 .018 .84 16 257818.660 .019 .81 16 263672.568 .019 .82 16 269526.098 .019 .82 17 257806.755 .020 .79 17 263660.400 .020 .80 17 269513.666 .020 .80 18 257794.127 .020 .77 18 263647.491 .021 .77 18 269500.477 .021 .78 19 257780.773 .021 .74 19 263633.841 .022 .75 19 269486.532 .022 .76 20 257766.694 .022 .72 20 263619.450 .023 .72 20 269471.830 .024 .73 21 257751.890 .023 .69 21 263604.318 .024 .70 21 269456.369 .025 .71 22 257736.359 .025 .66 22 263588.443 .025 .67 22 269440.150 .026 .68 23 257720.102 .026 .63 23 263571.825 .027 .65 23 269423.172 .028 .65 24 257703.117 .027 .61 24 263554.463 .028 .62 24 269405.435 .029 .63 25 257685.404 .029 .58 25 263536.357 .030 .59 25 269386.937 .031 .60 26 257666.962 .030 .55 26 263517.507 .032 .56 26 269367.678 .033 .57 27 257647.791 .032 .52 27 263497.910 .034 .53 27 269347.657 .035 .54 28 257627.890 .034 .49 28 263477.568 .036 .50 28 269326.874 .037 .51 29 257607.257 .036 .46 29 263456.478 .038 .47 29 269305.327 .040 .49 30 257585.893 .038 .42 30 263434.640 .040 .44 30 269283.016 .042 .46 31 257563.797 .041 .39 31 263412.053 .043 .41 31 269259.941 .045 .43 32 257540.967 .043 .36 32 263388.717 .045 .38 32 269236.099 .048 .40 33 257517.403 .046 .33 33 263364.631 .048 .35 33 269211.491 .051 .37 34 257493.104 .049 .30 34 263339.793 .051 .32 34 269186.115 .054 .34 35 257468.069 .052 .27 35 263314.203 .055 .29 35 269159.970 .058 .31 36 257442.297 .056 .24 36 263287.859 .058 .26 36 269133.056 .061 .28 37 257415.787 .059 .21 37 263260.761 .062 .23 37 269105.371 .065 .25 38 257388.539 .063 .18 38 263232.908 .066 .20 38 269076.915 .070 .22 39 257360.550 .068 .15 39 263204.299 .071 .17 39 269047.686 .074 .19 40 257331.821 .072 .12 40 263174.932 .076 .14 40 269017.683 .079 .16 41 257302.349 .077 .09 41 263144.807 .081 .11 41 268986.905 .084 .13 42 257272.135 .083 .06 42 263113.922 .086 .08 42 268955.351 .090 .11 43 257241.176 .088 .03 43 263082.277 .092 .05 43 268923.020 .096 .08 44 263049.869 .098 .03 44 268889.911 .103 .05 45 268856.022 .110 .03 J = 47 <- 46 ( .916) J = 48 <- 47 ( .933) J = 49 <- 48 ( .948) 0 275477.636 .014 .50 0 281332.418 .014 .50 0 287186.792 .014 .50 1 275477.251 .014 1.00 1 281332.026 .014 1.00 1 287186.392 .014 1.00 2 275476.099 .014 1.00 2 281330.850 .014 1.00 2 287185.192 .014 1.00 3 275474.179 .014 .99 3 281328.890 .014 .99 3 287183.193 .014 .99 4 275471.490 .014 .99 4 281326.146 .014 .99 4 287180.393 .014 .99 5 275468.034 .014 .98 5 281322.617 .014 .98 5 287176.793 .014 .98 6 275463.808 .015 .97 6 281318.304 .014 .98 6 287172.393 .014 .98 7 275458.814 .015 .97 7 281313.207 .014 .97 7 287167.193 .014 .97 8 275453.052 .015 .96 8 281307.325 .015 .96 8 287161.192 .014 .96 9 275446.520 .015 .94 9 281300.658 .015 .95 9 287154.390 .014 .95 10 275439.219 .016 .93 10 281293.206 .015 .93 10 287146.787 .015 .93 11 275431.148 .016 .92 11 281284.969 .016 .92 11 287138.383 .015 .92 12 275422.308 .016 .90 12 281275.945 .016 .90 12 287129.177 .016 .91 13 275412.697 .017 .88 13 281266.136 .017 .89 13 287119.169 .016 .89 14 275402.316 .018 .87 14 281255.540 .018 .87 14 287108.359 .017 .87 15 275391.164 .018 .85 15 281244.157 .018 .85 15 287096.746 .018 .86 16 275379.240 .019 .83 16 281231.987 .019 .83 16 287084.330 .019 .84 17 275366.545 .020 .81 17 281219.029 .020 .81 17 287071.110 .020 .82 18 275353.078 .021 .79 18 281205.283 .022 .79 18 287057.085 .022 .80 19 275338.837 .023 .76 19 281190.748 .023 .77 19 287042.256 .023 .77 20 275323.824 .024 .74 20 281175.424 .024 .75 20 287026.622 .025 .75 21 275308.036 .025 .71 21 281159.310 .026 .72 21 287010.182 .026 .73 22 275291.474 .027 .69 22 281142.405 .028 .70 22 286992.935 .028 .71 23 275274.137 .029 .66 23 281124.709 .029 .67 23 286974.881 .030 .68 24 275256.024 .030 .64 24 281106.221 .031 .65 24 286956.019 .032 .66 25 275237.134 .032 .61 25 281086.941 .033 .62 25 286936.349 .034 .63 26 275217.468 .034 .58 26 281066.868 .036 .59 26 286915.869 .037 .60 27 275197.023 .037 .56 27 281046.000 .038 .57 27 286894.580 .039 .58 28 275175.800 .039 .53 28 281024.338 .041 .54 28 286872.479 .042 .55 29 275153.797 .041 .50 29 281001.880 .043 .51 29 286849.567 .045 .52 30 275131.014 .044 .47 30 280978.626 .046 .48 30 286825.842 .048 .50 31 275107.450 .047 .44 31 280954.574 .049 .46 31 286801.304 .051 .47 32 275083.104 .050 .41 32 280929.724 .052 .43 32 286775.951 .054 .44 33 275057.975 .053 .38 33 280904.075 .056 .40 33 286749.783 .058 .41 34 275032.062 .057 .35 34 280877.626 .059 .37 34 286722.799 .062 .39 35 275005.364 .060 .33 35 280850.376 .063 .34 35 286694.997 .066 .36 36 274977.880 .064 .30 36 280822.323 .067 .31 36 286666.377 .070 .33 37 274949.609 .068 .27 37 280793.467 .072 .29 37 286636.937 .075 .30 38 274920.551 .073 .24 38 280763.807 .076 .26 38 286606.677 .080 .28 39 274890.703 .078 .21 39 280733.342 .081 .23 39 286575.595 .085 .25 40 274860.065 .083 .18 40 280702.070 .086 .20 40 286543.690 .090 .22 41 274828.636 .088 .16 41 280669.991 .092 .18 41 286510.962 .096 .19 42 274796.414 .094 .13 42 280637.102 .098 .15 42 286477.408 .102 .17 43 274763.399 .100 .10 43 280603.404 .105 .12 43 286443.027 .109 .14 44 274729.588 .107 .08 44 280568.894 .111 .10 44 286407.819 .116 .12 45 274694.982 .114 .05 45 280533.571 .119 .07 45 286371.781 .124 .09 ------------------------------------------------------------------------------