ELECTRONIC SUPPLEMENTARY INFORMATION for the article: Vibrationally excited states of NC_4P: millimetre-wave spectroscopy and coupled cluster calculations. L. Bizzocchi, C. Degli Esposti, and P. Botschwina Contents: TABLE S1 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (01000) of NCCCCP. TABLE S2 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (00100) of NCCCCP. TABLE S3 Experimental frequencies and least-squares residuals (MHz) for the resonance system (10000)-(00020) of NCCCCP. TABLE S4 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (01010) of NCCCCP. TABLE S5 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (01001) of NCCCCP. TABLE S6 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (00110) of NCCCCP. TABLE S7 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (00101) of NCCCCP. *************************** TABLE S1 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (01000) of NCCCCP. -------------------------------------------- no. J l_6± exp. freq. o - c -------------------------------------------- 1 44 1- 78694.964 0.005 2 45 1- 80443.533 0.015 3 46 1- 82192.064 0.002 4 47 1- 83940.563 -0.028 5 48 1- 85689.106 0.001 6 49 1- 87437.594 -0.010 7 50 1- 89186.090 0.003 8 51 1- 90934.557 0.002 9 52 1- 92683.001 -0.005 10 53 1- 94431.461 0.021 11 54 1- 96179.859 0.001 12 55 1- 97928.260 0.002 13 60 1- 106670.002 0.012 14 61 1- 108418.294 0.013 15 62 1- 110166.538 -0.014 16 63 1- 111914.798 -0.005 17 64 1- 113663.056 0.022 18 65 1- 115411.249 0.004 19 70 1- 124151.988 0.004 20 73 1- 129396.142 -0.020 21 75 1- 132892.149 -0.017 22 76 1- 134640.139 0.006 23 82 1- 145127.390 -0.024 24 84 1- 148622.975 0.006 25 106 1- 187066.516 0.010 26 107 1- 188813.580 0.000 27 44 1+ 78709.062 0.011 28 45 1+ 80457.914 -0.008 29 46 1+ 82206.774 -0.005 30 47 1+ 83955.610 -0.012 31 48 1+ 85704.443 -0.006 32 49 1+ 87453.276 0.015 33 50 1+ 89202.044 -0.013 34 51 1+ 90950.813 -0.024 35 52 1+ 92699.601 0.000 36 53 1+ 94448.359 0.011 37 54 1+ 96197.075 -0.004 38 55 1+ 97945.787 -0.005 39 60 1+ 106689.086 -0.002 40 61 1+ 108437.728 0.036 41 62 1+ 110186.300 0.025 42 63 1+ 111934.850 0.011 43 64 1+ 113683.391 0.008 44 65 1+ 115431.918 0.011 45 70 1+ 124174.186 -0.023 46 73 1+ 129419.325 0.000 47 75 1+ 132915.947 -0.007 48 76 1+ 134664.219 -0.014 49 84 1+ 148649.558 -0.011 50 106 1+ 187099.988 0.016 51 107 1+ 188847.347 -0.010 -------------------------------------------- TABLE S2 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (00100) of NCCCCP. -------------------------------------------- no. J l_7± exp. freq. o - c -------------------------------------------- 1 44 1- 78693.162 0.001 2 45 1- 80441.683 0.003 3 46 1- 82190.188 0.005 4 47 1- 83938.666 -0.006 5 48 1- 85687.164 0.018 6 49 1- 87435.597 -0.008 7 50 1- 89184.045 -0.003 8 51 1- 90932.465 -0.010 9 52 1- 92680.887 0.002 10 53 1- 94429.288 0.009 11 54 1- 96177.663 0.007 12 55 1- 97926.026 0.010 13 60 1- 106667.557 0.012 14 61 1- 108415.777 -0.018 15 62 1- 110164.012 -0.013 16 63 1- 111912.221 -0.015 17 64 1- 113660.432 0.006 18 65 1- 115408.578 -0.018 19 75 1- 132889.099 -0.008 20 76 1- 134637.041 0.009 21 77 1- 136384.935 0.002 22 84 1- 148619.562 0.024 23 106 1- 187062.156 0.006 24 107 1- 188809.170 -0.011 25 44 1+ 78706.230 0.015 26 45 1+ 80455.028 0.005 27 46 1+ 82203.820 0.003 28 47 1+ 83952.604 0.008 29 48 1+ 85701.363 0.004 30 49 1+ 87450.112 0.004 31 50 1+ 89198.832 -0.009 32 51 1+ 90947.558 0.001 33 52 1+ 92696.261 0.003 34 53 1+ 94444.956 0.015 35 54 1+ 96193.611 0.003 36 55 1+ 97942.256 -0.002 37 60 1+ 106685.213 -0.023 38 61 1+ 108433.760 -0.015 39 62 1+ 110182.288 -0.007 40 63 1+ 111930.806 0.010 41 64 1+ 113679.279 0.003 42 65 1+ 115427.740 0.005 43 75 1+ 132911.141 -0.001 44 76 1+ 134659.329 -0.027 45 77 1+ 136407.560 0.013 46 82 1+ 145148.118 -0.008 47 106 1+ 187093.150 0.002 48 107 1+ 188840.475 0.007 -------------------------------------------- TABLE S3 Experimental frequencies and least-squares residuals (MHz) for the resonance system (10000)-(00020) of NCCCCP. vibrational state (10000) : --------------------------------------------- no. J exp. freq. o - c --------------------------------------------- 1 44 78654.346 0.007 2 47 83897.341 -0.003 3 50 89140.222 -0.006 4 51 90887.824 -0.005 5 52 92635.411 -0.004 6 53 94382.980 -0.006 7 55 97878.080 -0.003 8 60 106615.547 -0.004 9 61 108362.975 -0.020 10 62 110110.435 0.013 11 63 111857.827 -0.004 12 64 113605.238 0.015 13 65 115352.615 0.018 14 70 124089.183 -0.003 15 73 129330.913 0.007 16 75 132825.291 0.007 17 76 134572.449 0.007 18 84 148548.894 -0.020 19 106 186976.043 0.000 20 107 188722.414 0.001 -------------------------------------------- vibrational state (00020) : --------------------------------------------- no. J l_8± exp. freq. o - c --------------------------------------------- 21 44 0+ 78798.862 0.003 22 47 0+ 84051.312 -0.001 23 50 0+ 89303.612 0.000 24 51 0+ 91054.346 0.004 25 52 0+ 92805.059 0.006 26 53 0+ 94555.737 -0.009 27 55 0+ 98057.053 -0.019 28 60 0+ 106810.033 0.005 29 62 0+ 110311.043 -0.016 30 64 0+ 113812.028 0.028 31 65 0+ 115562.434 -0.001 32 70 0+ 124314.248 -0.001 33 73 0+ 129565.018 -0.016 34 75 0+ 133065.430 0.006 35 76 0+ 134815.586 0.008 36 84 0+ 148815.788 0.002 37 106 0+ 187305.718 0.012 38 107 0+ 189054.820 -0.014 39 20 2± 36819.552a 0.023 40 21 2± 38572.823a 0.034 41 44 2± 78895.155 0.013 42 45 2± 80648.148 0.007 43 47 2± 84154.096 0.001 44 48 2± 85907.051 0.002 45 49 2± 87659.983 -0.004 46 50 2± 89412.907 -0.001 47 51 2± 91165.824 0.011 48 52 2± 92918.711 0.009 49 53 2± 94671.571 -0.002 50 54 2± 96424.441 0.015 51 55 2± 98177.265 0.003 52 60 2± 106941.181 0.018 53 61 2± 108693.872 -0.013 54 62 2± 110446.554 -0.033 55 63 2± 112199.264 -0.005 56 64 2± 113951.923 -0.007 57 65 2± 115704.590 0.020 58 75 2± 133229.727 -0.013 59 76 2± 134982.146 0.019 60 77 2± 136734.490 0.001 61 83 2± 147248.135 0.015 62 84 2± 149000.279 -0.020 63 106 2- 187540.560 -0.005 64 107 2- 189292.033 0.007 65 125 2- 220812.018 -0.005 66 126 2- 222562.767 0.003 67 127 2- 224313.455 -0.009 68 128 2- 226064.115 -0.007 69 129 2- 227814.721 -0.017 70 143 2- 252318.814 0.008 71 145 2- 255818.663 0.000 72 146 2- 257568.534 0.014 73 106 2+ 187540.800 -0.026 74 107 2+ 189292.288 -0.006 75 125 2+ 220812.468 0.035 76 126 2+ 222563.172 -0.011 77 128 2+ 226064.561 0.002 78 143 2+ 252319.390 -0.003 79 145 2+ 255819.275 0.004 80 146 2+ 257569.134 -0.005 -------------------------------------------- a) From ref. 1. TABLE S4 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (01010) of NCCCCP. -------------------------------------------- no. J k± exp. freq. o - c -------------------------------------------- 1 44 0+ 78843.183 0.003 2 45 0+ 80594.984 0.009 3 46 0+ 82346.750 -0.001 4 48 0+ 85850.246 -0.003 5 50 0+ 89353.670 0.000 6 51 0+ 91105.358 0.008 7 52 0+ 92856.997 -0.013 8 53 0+ 94608.655 0.006 9 54 0+ 96360.276 0.009 10 57 0+ 101614.982 -0.009 11 58 0+ 103366.485 -0.035 12 59 0+ 105118.026 0.000 13 65 0+ 115626.560 0.000 14 70 0+ 124382.949 -0.020 15 71 0+ 126134.162 -0.007 16 73 0+ 129636.477 -0.010 17 75 0+ 133138.686 -0.005 18 84 0+ 148897.146 0.024 19 92 0+ 162902.440 0.009 20 93 0+ 164652.947 0.006 21 94 0+ 166403.425 0.009 22 95 0+ 168153.860 0.004 23 46 2+ 82350.914 0.017 24 48 2+ 85854.806 0.000 25 50 2+ 89358.642 -0.025 26 51 2+ 91110.580 0.001 27 52 2+ 92862.508 0.030 28 53 2+ 94614.343 -0.021 29 54 2+ 96366.238 0.002 30 57 2+ 101621.772 0.002 31 58 2+ 103373.599 0.012 32 59 2+ 105125.401 0.013 33 62 2+ 110380.709 0.007 34 65 2+ 115635.867 -0.007 35 71 2+ 126145.767 0.004 36 75 2+ 133151.971 -0.023 37 76 2+ 134903.517 0.013 38 84 2+ 148914.847 -0.001 39 93 2+ 164675.890 -0.018 40 94 2+ 166427.016 0.000 41 95 2+ 168178.131 0.032 42 44 0- 78845.261 0.017 43 45 0- 80597.106 -0.031 44 46 0- 82349.024 0.010 45 50 0- 89356.369 0.000 46 51 0- 91108.169 0.002 47 59 0- 105121.936 0.010 48 62 0- 110376.783 0.007 49 65 0- 115631.422 -0.022 50 70 0- 124388.800 0.006 51 71 0- 126140.216 0.019 52 73 0- 129642.968 0.035 53 75 0- 133145.577 0.003 54 76 0- 134896.858 0.000 55 84 0- 148906.219 0.009 56 92 0- 162913.800 -0.013 57 93 0- 164664.620 -0.012 58 94 0- 166415.400 -0.021 59 95 0- 168166.174 -0.006 60 96 0- 169916.909 0.002 61 44 2- 78845.822 0.008 62 46 2- 82349.610 -0.004 63 50 2- 89357.025 -0.006 64 51 2- 91108.846 0.001 65 52 2- 92860.643 0.000 66 53 2- 94612.422 -0.002 67 54 2- 96364.184 -0.004 68 57 2- 101619.377 0.003 69 58 2- 103371.072 0.007 70 70 2- 124389.789 -0.023 71 71 2- 126141.219 -0.016 72 73 2- 129644.020 0.008 73 75 2- 133146.687 -0.007 74 76 2- 134898.005 0.005 75 84 2- 148907.550 0.019 76 92 2- 162915.315 -0.015 77 93 2- 164666.186 0.011 78 94 2- 166416.965 -0.026 79 95 2- 168167.788 0.013 80 96 2- 169918.527 -0.003 -------------------------------------------- TABLE S5 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (01001) of NCCCCP. -------------------------------------------- no. J k± exp. freq. o - c -------------------------------------------- 1 44 0+ 78832.134 0.015 2 45 0+ 80583.270 -0.011 3 46 0+ 82334.451 0.016 4 48 0+ 85836.717 -0.008 5 50 0+ 89338.994 0.007 6 51 0+ 91090.077 -0.031 7 52 0+ 92841.211 -0.010 8 53 0+ 94592.314 -0.012 9 54 0+ 96343.422 -0.001 10 57 0+ 101596.648 -0.008 11 59 0+ 105098.750 -0.008 12 62 0+ 110351.839 0.020 13 70 0+ 124359.314 -0.007 14 71 0+ 126110.186 0.006 15 73 0+ 129611.842 0.001 16 75 0+ 133113.419 -0.001 17 76 0+ 134864.164 -0.014 18 84 0+ 148869.429 0.015 19 92 0+ 162873.014 -0.004 20 94 0+ 166373.640 0.002 21 44 2+ 78885.499 -0.004 22 45 2+ 80638.723 0.006 23 48 2+ 85898.201 -0.014 24 50 2+ 89404.418 -0.002 25 51 2+ 91157.485 0.001 26 52 2+ 92910.520 0.000 27 53 2+ 94663.533 0.004 28 57 2+ 101675.304 0.009 29 60 2+ 106933.827 -0.004 30 61 2+ 108686.618 -0.004 31 62 2+ 110439.384 -0.001 32 65 2+ 115697.530 0.022 33 70 2+ 124460.504 0.013 34 71 2+ 126213.004 0.000 35 73 2+ 129717.917 -0.028 36 75 2+ 133222.760 -0.011 37 76 2+ 134975.153 0.011 38 84 2+ 148993.044 -0.002 39 92 2+ 163008.968 -0.025 40 93 2+ 164760.872 0.030 41 94 2+ 166512.656 -0.003 42 44 2- 78840.120 0.006 43 45 2- 80591.825 0.002 44 48 2- 85846.880 0.001 45 50 2- 89350.181 -0.004 46 51 2- 91101.822 0.006 47 52 2- 92853.435 0.002 48 53 2- 94605.029 -0.005 49 54 2- 96356.623 0.003 50 57 2- 101611.266 -0.012 51 59 2- 105114.301 0.004 52 62 2- 110368.668 -0.017 53 65 2- 115622.916 0.019 54 70 2- 124379.502 0.005 55 71 2- 126130.753 0.002 56 73 2- 129633.194 0.005 57 76 2- 134886.677 0.008 58 84 2- 148894.830 -0.004 59 92 2- 162901.252 0.008 60 93 2- 164651.876 -0.037 61 94 2- 166402.568 0.016 62 44 0- 78877.802 -0.003 63 45 0- 80630.484 0.006 64 48 0- 85888.383 -0.002 65 50 0- 89393.574 0.014 66 51 0- 91146.132 0.013 67 52 0- 92898.653 -0.005 68 53 0- 94651.178 0.000 69 57 0- 101661.052 -0.003 70 60 0- 106918.259 0.012 71 62 0- 110422.932 -0.002 72 65 0- 115679.787 -0.013 73 70 0- 124440.765 -0.018 74 71 0- 126192.897 -0.011 75 73 0- 129697.100 0.015 76 75 0- 133201.161 0.001 77 76 0- 134953.137 -0.022 78 84 0- 148968.184 -0.003 79 92 0- 162981.418 0.037 80 93 0- 164732.871 -0.022 81 94 0- 166484.381 0.008 -------------------------------------------- TABLE S6 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (00110) of NCCCCP. -------------------------------------------- no. J k± exp. freq. o - c -------------------------------------------- 1 45 0- 80594.076 -0.019 2 46 0- 82345.850 -0.003 3 48 0- 85849.344 0.027 4 53 0- 94607.679 0.025 5 54 0- 96359.283 0.019 6 57 0- 101613.971 -0.004 7 58 0- 103365.502 -0.003 8 59 0- 105117.035 0.021 9 62 0- 110371.420 0.003 10 71 0- 126133.451 0.010 11 73 0- 129635.850 -0.010 12 75 0- 133138.178 -0.006 13 76 0- 134889.316 0.007 14 84 0- 148897.386 -0.014 15 92 0- 162903.767 -0.003 16 93 0- 164654.409 -0.029 17 94 0- 166405.093 0.016 18 95 0- 168155.655 -0.030 19 96 0- 169906.251 -0.012 20 44 2- 78844.857 -0.015 21 45 2- 80596.784 -0.024 22 46 2- 82348.707 -0.025 23 51 2- 91108.169 0.010 24 52 2- 92859.984 -0.018 25 53 2- 94611.798 -0.033 26 58 2- 103370.750 0.011 27 59 2- 105122.472 0.001 28 62 2- 110377.585 0.027 29 70 2- 124390.255 -0.004 30 71 2- 126141.732 -0.018 31 73 2- 129644.679 0.014 32 75 2- 133147.481 -0.005 33 76 2- 134898.867 0.007 34 84 2- 148908.921 -0.012 35 92 2- 162917.217 -0.020 36 93 2- 164668.146 0.004 37 94 2- 166419.025 0.009 38 95 2- 168169.873 0.014 39 96 2- 169920.695 0.025 40 46 0+ 82345.850 0.031 41 48 0+ 85849.344 -0.021 42 53 0+ 94607.913 -0.022 43 57 0+ 101614.456 -0.007 44 58 0+ 103366.025 -0.022 45 59 0+ 105117.607 -0.004 46 65 0+ 115626.560 0.004 47 70 0+ 124383.404 0.005 48 71 0+ 126134.694 -0.003 49 73 0+ 129637.212 -0.007 50 75 0+ 133139.632 -0.009 51 76 0+ 134890.831 0.018 52 84 0+ 148899.218 -0.010 53 92 0+ 162905.813 0.010 54 93 0+ 164656.499 0.012 55 94 0+ 166407.142 0.003 56 96 0+ 169908.353 0.006 57 44 2+ 78843.893 0.013 58 45 2+ 80595.772 0.017 59 46 2+ 82347.605 -0.011 60 48 2+ 85851.309 0.014 61 50 2+ 89354.920 0.005 62 51 2+ 91106.714 0.012 63 52 2+ 92858.450 -0.024 64 53 2+ 94610.232 0.003 65 57 2+ 101617.082 -0.001 66 58 2+ 103368.760 0.007 67 59 2+ 105120.426 0.020 68 62 2+ 110375.255 0.002 69 65 2+ 115629.930 0.001 70 70 2+ 124387.322 0.004 71 71 2+ 126138.735 0.003 72 73 2+ 129641.504 0.009 73 75 2+ 133144.166 -0.003 74 76 2+ 134895.471 0.000 75 84 2+ 148905.029 0.005 76 92 2+ 162912.907 -0.021 77 95 2+ 168165.427 -0.008 78 96 2+ 169916.237 0.024 -------------------------------------------- TABLE S7 Experimental frequencies and least-squares residuals (MHz) for the vibrational state (00101) of NCCCCP. -------------------------------------------- no. J k± exp. freq. o - c -------------------------------------------- 1 44 0- 78847.150 -0.001 2 45 0- 80598.780 0.028 3 48 0- 85853.392 -0.007 4 50 0- 89356.369 -0.002 5 51 0- 91107.823 0.002 6 52 0- 92859.246 -0.001 7 53 0- 94610.670 0.020 8 54 0- 96362.021 -0.009 9 57 0- 101616.032 -0.005 10 59 0- 105118.618 0.016 11 62 0- 110372.274 -0.020 12 65 0- 115625.782 -0.023 13 70 0- 124381.255 -0.001 14 71 0- 126132.282 -0.004 15 75 0- 133136.198 -0.001 16 76 0- 134887.156 0.032 17 84 0- 148893.714 -0.009 18 92 0- 162898.781 0.016 19 93 0- 164649.248 -0.028 20 94 0- 166399.768 0.009 21 44 0+ 78849.461 -0.004 22 45 0+ 80601.150 -0.002 23 48 0+ 85856.006 -0.007 24 50 0+ 89359.092 0.007 25 52 0+ 92862.013 -0.007 26 53 0+ 94613.450 0.016 27 54 0+ 96364.814 0.001 28 59 0+ 105121.177 0.006 29 62 0+ 110374.535 -0.015 30 65 0+ 115627.601 0.001 31 70 0+ 124381.935 -0.023 32 71 0+ 126132.730 0.009 33 76 0+ 134886.024 0.019 34 84 0+ 148889.445 -0.013 35 92 0+ 162890.775 0.000 36 93 0+ 164640.811 0.018 37 94 0+ 166390.768 -0.011 38 44 2+ 78863.435 0.009 39 45 2+ 80616.005 -0.004 40 48 2+ 85873.781 0.008 41 50 2+ 89378.967 0.011 42 51 2+ 91131.559 0.010 43 52 2+ 92884.149 0.006 44 53 2+ 94636.727 -0.010 45 54 2+ 96389.332 0.002 46 57 2+ 101647.105 0.000 47 59 2+ 105152.275 -0.003 48 62 2+ 110409.983 -0.028 49 65 2+ 115667.685 -0.013 50 70 2+ 124430.340 -0.016 51 71 2+ 126182.850 -0.007 52 73 2+ 129687.830 0.006 53 75 2+ 133192.744 0.007 54 76 2+ 134945.172 0.000 55 84 2+ 148964.002 0.006 56 93 2+ 164733.410 0.000 57 94 2+ 166485.443 0.015 58 44 2- 78865.990 0.006 59 45 2- 80618.654 -0.004 60 48 2- 85876.659 0.007 61 50 2- 89381.961 0.015 62 51 2- 91134.586 0.006 63 52 2- 92887.215 0.013 64 54 2- 96392.417 0.006 65 57 2- 101650.119 0.002 66 59 2- 105155.176 0.005 67 62 2- 110412.582 -0.025 68 65 2- 115669.839 -0.012 69 70 2- 124431.431 -0.011 70 71 2- 126183.685 0.003 71 75 2- 133192.356 -0.013 72 76 2- 134944.466 -0.003 73 84 2- 148960.220 0.029 74 92 2- 162973.867 -0.008 75 93 2- 164725.422 -0.013 76 94 2- 166476.969 0.008 --------------------------------------------