ELECTRONIC SUPPLEMENTARY INFORMATION for the article: Millimeter-wave Spectroscopy of Rare Isotopomers of HC_5N and DC_5N: Determination of a Mixed Experimental-Theoretical Equilibrium Structure for Cyanobutadiyne L. Bizzocchi, C. Degli Esposti, and P. Botschwina Contents: TABLE S1 Analyzed transition frequencies (MHz) and least-squares residuals for H(13)CCCCCN. TABLE S2 Analyzed transition frequencies (MHz) and least-squares residuals for HC(13)CCCCN. TABLE S3 Analyzed transition frequencies (MHz) and least-squares residuals for HCC(13)CCCN. TABLE S4 Analyzed transition frequencies (MHz) and least-squares residuals for HCCC(13)CCN. TABLE S5 Analyzed transition frequencies (MHz) and least-squares residuals for HCCCC(13)CN. TABLE S6 Analyzed transition frequencies (MHz) and least-squares residuals for HCCCCC(15)N. TABLE S7 Analyzed transition frequencies (MHz) and least-squares residuals for D(13)CCCCCN. TABLE S8 Analyzed transition frequencies (MHz) and least-squares residuals for DC(13)CCCCN. TABLE S9 Analyzed transition frequencies (MHz) and least-squares residuals for DCC(13)CCCN. TABLE S10 Analyzed transition frequencies (MHz) and least-squares residuals for DCCC(13)CCN. TABLE S11 Analyzed transition frequencies (MHz) and least-squares residuals for DCCCC(13)CN. TABLE S12 Analyzed transition frequencies (MHz) and least-squares residuals for DCCCCC(15)N. *************************** TABLE S1 Analyzed transition frequencies (MHz) and least-squares residuals for H(13)CCCCCN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 10 28526.730(a) 0.007 2 11 31120.045(a) 0.015 3 12 33713.340(a) 0.011 4 13 36306.628(a) 0.009 5 14 38899.910(a) 0.011 6 29 77797.465 -0.026 7 31 82983.541 0.002 8 34 90762.452 0.008 9 37 98541.123 -0.012 10 39 103726.809 0.009 11 41 108912.345 -0.010 12 42 111505.068 -0.023 13 48 127060.857 -0.004 14 50 132245.868 0.011 15 54 142615.439 0.013 16 56 147799.993 0.005 17 62 163352.739 0.021 18 64 168536.635 0.011 19 66 173720.313 -0.040 20 71 186678.870 0.007 21 72 189270.420 -0.001 ----------------------------------------------- (a) From Ref [4]. TABLE S2 Analyzed transition frequencies (MHz) and least-squares residuals for HC(13)CCCCN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 10 28989.015(a) 0.003 2 11 31624.340(a) -0.004 3 12 34259.680(a) 0.013 4 13 36894.985(a) 0.004 5 14 39530.295(a) 0.009 6 29 79058.163 -0.009 7 31 84328.243 -0.004 8 36 97503.017 -0.006 9 38 102772.748 -0.007 10 40 108042.381 0.006 11 41 110677.110 -0.032 12 47 126485.094 0.002 13 49 131754.170 0.026 14 53 142291.820 0.005 15 55 147560.438 0.015 16 61 163365.259 -0.011 17 63 168633.209 0.001 18 65 173900.972 0.008 19 70 187069.510 -0.011 ----------------------------------------------- (a) From Ref [4]. TABLE S3 Analyzed transition frequencies (MHz) and least-squares residuals for HCC(13)CCCN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 10 29258.827(a) 0.001 2 11 31918.700(a) 0.013 3 12 34578.550(a) 0.012 4 13 37238.390(a) 0.010 5 14 39898.220(a) 0.008 6 29 79793.986 -0.006 7 31 85113.100 -0.015 8 34 93091.611 -0.013 9 36 98410.495 -0.011 10 38 103729.274 -0.006 11 40 109047.934 -0.009 12 42 114366.508 0.021 13 47 127662.299 0.006 14 49 132980.375 -0.003 15 53 143616.117 0.006 16 55 148933.751 0.004 17 61 164885.651 -0.012 18 63 170202.641 0.022 19 65 175519.403 0.012 20 69 186152.336 -0.023 21 70 188810.478 0.002 ----------------------------------------------- (a) From Ref [4]. TABLE S4 Analyzed transition frequencies (MHz) and least-squares residuals for HCCC(13)CCN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 10 29262.369(a) -0.017 2 11 31922.570(a) 0.000 3 12 34582.750(a) 0.005 4 13 37242.920(a) 0.009 5 14 39903.082(a) 0.015 6 29 79803.711 0.007 7 31 85123.472 -0.004 8 34 93102.939 -0.019 9 35 95762.747 0.011 10 37 101082.215 0.002 11 40 109061.201 -0.021 12 42 114380.425 0.009 13 47 127677.850 0.005 14 49 132996.582 0.002 15 53 143633.622 0.009 16 55 148951.894 -0.005 17 61 164905.775 0.007 18 63 170223.370 -0.006 19 65 175540.786 -0.013 20 69 186175.068 -0.003 21 70 188833.527 0.012 ----------------------------------------------- (a) From Ref [4]. TABLE S5 Analyzed transition frequencies (MHz) and least-squares residuals for HCCCC(13)CN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 10 28999.806(a) -0.011 2 11 31636.130(a) -0.002 3 12 34272.450(a) 0.013 4 13 36908.725(a) -0.009 5 14 39545.020(a) 0.000 6 29 79087.638 -0.002 7 32 86995.668 0.003 8 35 94903.477 -0.001 9 37 100175.220 -0.007 10 40 108082.665 0.019 11 43 115989.783 -0.019 12 47 126532.245 0.009 13 49 131803.251 0.000 14 53 142344.846 -0.003 15 55 147615.420 -0.001 16 61 163426.152 -0.005 17 63 168696.075 0.017 18 65 173965.777 0.001 19 70 187139.235 -0.005 20 71 189773.781 -0.003 ----------------------------------------------- (a) From Ref [4]. TABLE S6 Analyzed transition frequencies (MHz) and least-squares residuals for HCCCCC(15)N. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 10 28569.920(a) -0.007 2 11 31167.168(a) 0.006 3 12 33764.395(a) 0.007 4 13 36361.618(a) 0.012 5 14 38958.826(a) 0.013 6 30 80512.262 -0.010 7 32 85706.120 -0.009 8 34 90899.888 -0.008 9 37 98690.384 0.020 10 38 101287.142 0.007 11 41 109077.272 -0.014 12 43 114270.580 0.002 13 48 127253.270 0.004 14 50 132446.105 -0.005 15 54 142831.383 0.008 16 56 148023.777 -0.007 17 63 166195.931 -0.016 18 66 173983.380 0.007 19 71 186961.496 0.007 ----------------------------------------------- (a) From Ref [4]. TABLE S7 Analyzed transition frequencies (MHz) and least-squares residuals for D(13)CCCCCN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 32 81869.852 -0.012 2 33 84350.545 0.009 3 34 86831.190 0.003 4 35 89311.840 0.024 5 36 91792.426 0.002 6 42 106675.570 0.000 7 43 109155.988 -0.018 8 44 111636.409 -0.006 9 45 114116.799 0.003 10 50 126518.269 0.004 11 52 131478.622 -0.016 12 54 136438.885 0.004 13 58 146358.981 0.023 14 59 148838.853 -0.035 15 63 158758.236 0.002 16 65 163717.702 0.027 17 69 173636.049 -0.016 18 74 186033.091 0.009 19 75 188512.350 0.000 20 76 190991.566 -0.005 ----------------------------------------------- TABLE S8 Analyzed transition frequencies (MHz) and least-squares residuals for DC(13)CCCCN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 31 80591.709 -0.003 2 32 83109.962 -0.014 3 33 85628.219 0.000 4 34 88146.448 0.008 5 41 105773.342 0.013 6 42 108291.349 -0.006 7 43 110809.362 0.009 8 49 125916.733 0.002 9 51 130952.242 -0.035 10 52 133470.008 0.008 11 53 135987.680 -0.010 12 57 146058.121 0.021 13 62 158645.292 0.014 14 66 168714.296 -0.008 15 68 173748.577 0.012 16 73 186333.413 -0.025 17 74 188850.275 0.001 18 75 191367.072 0.010 ----------------------------------------------- TABLE S9 Analyzed transition frequencies (MHz) and least-squares residuals for DCC(13)CCCN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 31 81277.365 -0.007 2 32 83817.050 -0.010 3 33 86356.719 -0.007 4 34 88896.347 -0.025 5 41 106673.242 0.021 6 42 109212.680 0.012 7 43 111752.101 0.014 8 49 126988.010 0.022 9 50 129527.201 0.005 10 52 134605.485 -0.028 11 57 147300.706 0.007 12 58 149839.612 -0.015 13 61 157456.186 0.005 14 64 165072.385 0.008 15 67 172688.192 -0.005 16 72 185380.339 -0.010 17 73 187918.661 0.020 18 74 190456.875 -0.011 ----------------------------------------------- TABLE S10 Analyzed transition frequencies (MHz) and least-squares residuals for DCCC(13)CCN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 31 81259.163 -0.002 2 32 83798.279 -0.005 3 33 86337.389 0.007 4 34 88876.471 0.012 5 41 106649.321 -0.005 6 42 109188.196 -0.008 7 43 111727.049 -0.006 8 49 126959.524 -0.019 9 51 132036.810 0.021 10 53 137113.911 0.010 11 57 147267.706 0.001 12 58 149806.055 -0.009 13 61 157420.926 0.014 14 64 165035.418 0.016 15 67 172649.485 -0.032 16 72 185338.824 -0.002 17 73 187876.551 0.001 18 74 190414.233 0.007 ------------------------------------------------ TABLE S11 Analyzed transition frequencies (MHz) and least-squares residuals for DCCCC(13)CN. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 31 80532.094 -0.001 2 32 83048.495 -0.001 3 33 85564.904 0.028 4 34 88081.237 0.002 5 41 105695.079 -0.006 6 42 108211.240 -0.008 7 43 110727.394 0.011 8 49 125823.573 -0.014 9 52 133371.276 0.007 10 53 135887.092 -0.005 11 58 148465.692 -0.015 12 62 158527.908 -0.018 13 65 166074.184 0.012 14 68 173620.066 0.025 15 73 186195.584 -0.022 16 74 188710.579 -0.002 17 75 191225.522 0.014 ----------------------------------------------- TABLE S12 Analyzed transition frequencies (MHz) and least-squares residuals for DCCCCC(15)N. ----------------------------------------------- no. J_lower exp. freq. o - c ----------------------------------------------- 1 34 86806.668 -0.011 2 35 89286.614 0.005 3 36 91766.517 0.000 4 42 106645.466 0.001 5 43 109125.199 -0.002 6 44 111604.913 0.003 7 45 114084.610 0.018 8 50 126482.578 0.013 9 52 131441.519 -0.020 10 54 136400.408 0.024 11 58 146317.661 -0.004 12 59 148796.876 -0.020 13 63 158713.419 -0.029 14 66 166150.466 0.014 15 69 173587.081 -0.006 16 74 185980.632 0.018 17 75 188459.186 0.002 18 76 190937.703 -0.005 -----------------------------------------------