_______________________________________________________________________________ CYANOPROPYNE, V12=1, Yamada et al, J. Mol. Spectrosc. 126, 118 (1987) _______________________________________________________________________________ Fit of K-doubling in v=1 E state of a C3v symmetric top A = 158095.6600000001000000000 B = 2070.6621435214220000000 +- .0002320468333235425 DJ = .0000981559375586086 +- .0000001305372823721 DJK = .0200926454002828200 +- .0000090944240685358 DK = 2.5000000000000000000 HJ = .0000000000453900305 +- .0000000000233338248 HJK = .0000000383477051019 +- .0000000016469770109 HKJ = .0000004232269154178 +- .0000001634248813562 HK = .0000000000000000000 Azeta= 152311.1657821337000000000 +- 2.3952295870855660000 nJ = .0405226314479052100 +- .0000399595845006045 nK = 19.4781274610743700000 +- .8405407096725139000 nJJ = .0000000000000000000 nJK = -.0000020750932316301 +- .0000009546638724187 nKK = .0000000000000000000 qv = 2.1746798597349590000 +- .0004821518436448430 qj = .0000027620933530212 +- .0000001324193092291 qk = .0000000000000000000 qjj = .0000000000000000000 qjk = .0000000000000000000 qkk = .0000000000000000000 qjjj = .0000000000000000000 rv = .0000000000000000000 q3 = .0000000000000000000 h6 = .0000000000000000000 t = .0000000000000000000 LJ = .0000000000000000000 LJJK = .0000000000000000000 LJK = .0000000000000000000 LKKJ = .0000000000000000000 Deviation of fit = .074513 Weighted deviation of fit = 1.079145 J Kl-1 K l Observed Obs-Calc Error 1. 1 0 1, 1 A+ 8286.9000 -.1765 .2000 2. 2 0 1, 1 A+ 12430.5300 -.0787 .4000 3. 4 0 1, 1 A+ 20718.0000 .3506 .4000 4. 5 0 1, 1 A+ 24861.4000 .2470 .4000 5. 17 0 1, 1 A+ 74581.3650 -.0312 .0300 6. 25 0 1, 1 A+ 107724.9910 -.0525 .0300 7. 26 0 1, 1 A+ 111867.7620 .0166 .0300 8. 27 0 1, 1 A+ 116010.3700 -.0130 .0300 9. 34 0 1, 1 A+ 145006.8680 .0239 .0300 10. 35 0 1, 1 A+ 149148.8890 .0077 .0300 11. 39 0 1, 1 A+ 165716.1450 -.0042 .0300 12. 40 0 1, 1 A+ 169857.7310 -.0031 .0300 13. 41 0 1, 1 A+ 173999.2310 .0094 .0300 14. 52 0 1, 1 A+ 219548.4580 -.0143 .0300 15. -2 0 -1,-1 A- 12417.8800 .3191 .4000 16. -4 0 -1,-1 A- 20696.3000 .3960 .4000 17. -5 0 -1,-1 A- 24835.4000 .3408 .4000 18. -17 0 -1,-1 A- 74503.1830 .0108 .0300 19. -25 0 -1,-1 A- 107612.0940 -.0603 .0300 20. -26 0 -1,-1 A- 111750.6030 .0728 .0300 21. -27 0 -1,-1 A- 115888.8200 -.0234 .0300 22. -34 0 -1,-1 A- 144855.1050 .0148 .0300 23. -35 0 -1,-1 A- 148992.8040 -.0158 .0300 24. -39 0 -1,-1 A- 165542.8790 -.0029 .0300 25. -40 0 -1,-1 A- 169680.1580 -.0139 .0300 26. -41 0 -1,-1 A- 173817.3470 -.0200 .0300 27. -52 0 -1,-1 A- 219319.6070 .0059 .0300 28. 1 -1 0, 1 E 8282.5000 -.1435 .4000 29. 17 -1 0, 1 E 74539.7770 .0614 .0300 30. 25 -1 0, 1 E 107662.0000 -.0310 .0300 31. 26 -1 0, 1 E 111801.7860 -.0884 .0300EXCL 32. 27 -1 0, 1 E 115941.6970 .0914 .0300EXCL 33. 34 -1 0, 1 E 144916.2930 .0230 .0300 34. 35 -1 0, 1 E 149054.9600 -.0121 .0300 35. 39 -1 0, 1 E 165608.3820 .0699 .0500 36. 40 -1 0, 1 E 169746.2380 -.0276 .0300 37. 41 -1 0, 1 E 173884.0660 .0050 .0300 38. 52 -1 0, 1 E 219388.7680 -.0077 .0300 39. 17 1 2, 1 E 74543.4590 .0513 .0300 40. 25 1 2, 1 E 107673.0310 -.0512 .0300 41. 26 1 2, 1 E 111814.2550 .0182 .0300 42. 27 1 2, 1 E 115955.3970 .0202 .0300 43. 34 1 2, 1 E 144942.8800 .0159 .0300 44. 35 1 2, 1 E 149083.8430 -.0065 .0300 45. 39 1 2, 1 E 165647.5240 .0008 .0300 46. 40 1 2, 1 E 169788.3550 -.0108 .0300 47. 41 1 2, 1 E 173929.1720 -.0022 .0300 48. 52 1 2, 1 E 219475.1170 .0339 .0300 49. 17 -2 1,-1 E 74538.5360 .0742 .0300 50. 25 -2 1,-1 E 107661.6220 -.0241 .0300 51. 26 -2 1,-1 E 111801.7860 .0916 .0300EXCL 52. 27 -2 1,-1 E 115941.6970 .0427 .0300 53. 34 -2 1,-1 E 144918.6560 .0280 .0300 54. 35 -2 1,-1 E 149057.7330 -.0325 .0300 55. 39 -2 1,-1 E 165613.1040 -.0116 .0300 56. 40 -2 1,-1 E 169751.6320 -.0058 .0300 57. 41 -2 1,-1 E 173890.0300 .0020 .0300 58. 52 -2 1,-1 E 219402.7890 .0180 .0300 59. 17 2 3, 1 E 74540.3940 .0675 .0300 60. 25 2 3, 1 E 107667.1810 -.0330 .0300 61. 26 2 3, 1 E 111808.0040 .0796 .0300 62. 27 2 3, 1 E 115948.5710 -.0256 .0300 63. 34 2 3, 1 E 144932.1150 .0091 .0300 64. 35 2 3, 1 E 149072.4210 .0027 .0300 65. 39 2 3, 1 E 165633.1350 .0015 .0300 66. 40 2 3, 1 E 169773.1680 -.0027 .0300 67. 41 2 3, 1 E 173913.1470 -.0009 .0300 68. 52 2 3, 1 E 219448.3980 -.0468 .0300 69. 17 -3 2,-1 A+ 74535.2180 .0669 .0300 70. 20 -3 2,-1 A+ 86956.3920 -.0664 .0300 71. 25 -3 2,-1 A+ 107657.3080 -.0422 .0300 72. 26 -3 2,-1 A+ 111797.2910 -.0180 .0300 73. 34 -3 2,-1 A+ 144913.8800 .0284 .0300 74. 35 -3 2,-1 A+ 149052.9780 -.0067 .0300 75. 39 -3 2,-1 A+ 165608.3820 -.0438 .0500 76. 40 -3 2,-1 A+ 169746.9870 -.0119 .0300 77. 41 -3 2,-1 A+ 173885.4630 .0115 .0300 78. 52 -3 2,-1 A+ 219399.6900 .0218 .0300 79. 17 3 4, 1 A+ 74536.4880 .0745 .0300 80. 20 3 4, 1 A+ 86958.3670 -.0792 .0300 81. 25 3 4, 1 A+ 107661.0230 -.0665 .0300 82. 26 3 4, 1 A+ 111801.7860 .2950 .0300EXCL 83. 27 3 4, 1 A+ 115941.6970 -.1490 .0300EXCL 84. 34 3 4, 1 A+ 144922.9080 .0234 .0300 85. 35 3 4, 1 A+ 149062.8050 -.0003 .0300 86. 39 3 4, 1 A+ 165621.8510 .0023 .0300 87. 40 3 4, 1 A+ 169761.4400 -.0008 .0300 88. 41 3 4, 1 A+ 173900.9500 -.0118 .0300 89. 52 3 4, 1 A+ 219430.4510 -.0288 .0300 90. 17 -4 3,-1 E 74530.2310 -.0126 .0300 91. 25 -4 3,-1 E 107650.4880 -.0239 .0300 92. 26 -4 3,-1 E 111790.2170 -.0297 .0300 93. 27 -4 3,-1 E 115929.9090 .0032 .0300 94. 34 -4 3,-1 E 144905.1900 .0228 .0300 95. 35 -4 3,-1 E 149044.1110 -.0100 .0300 96. 39 -4 3,-1 E 165598.9050 .0023 .0300 97. 40 -4 3,-1 E 169737.3150 -.0111 .0300 98. 41 -4 3,-1 E 173875.6200 -.0153 .0300 99. 52 -4 3,-1 E 219388.7680 .0498 .0300 100. 17 4 5, 1 E 74531.2060 -.0042 .0300 101. 25 4 5, 1 E 107653.3130 -.0301 .0300 102. 26 4 5, 1 E 111793.3700 -.0407 .0300 103. 27 4 5, 1 E 115933.4220 -.0059 .0300 104. 34 4 5, 1 E 144912.0110 .0340 .0300 105. 35 4 5, 1 E 149051.5210 -.0018 .0300 106. 39 4 5, 1 E 165609.0430 .0298 .0300 107. 40 4 5, 1 E 169748.2040 .0008 .0300 108. 41 4 5, 1 E 173887.3340 .0177 .0300 109. 52 4 5, 1 E 219411.9640 .0218 .0300 110. 25 -5 4,-1 E 107641.3850 -.0239 .0300 111. 26 -5 4,-1 E 111780.8630 .0449 .0300 112. 27 -5 4,-1 E 115920.1720 .0177 .0300 113. 34 -5 4,-1 E 144893.2820 .0409 .0300 114. 35 -5 4,-1 E 149031.8760 -.0215 .0300 115. 39 -5 4,-1 E 165585.5270 .0001 .0300 116. 40 -5 4,-1 E 169723.6760 .0041 .0300 117. 41 -5 4,-1 E 173861.6930 -.0136 .0300 118. 52 -5 4,-1 E 219372.0110 -.0491 .0300 119. 25 5 6, 1 E 107643.6590 -.0418 .0300 120. 26 5 6, 1 E 111783.4170 .0400 .0300 121. 27 5 6, 1 E 115923.0160 .0157 .0300 122. 34 5 6, 1 E 144898.7550 .0330 .0300 123. 35 5 6, 1 E 149037.8310 -.0217 .0300 124. 39 5 6, 1 E 165593.6610 .0090 .0300 125. 40 5 6, 1 E 169732.4130 .0019 .0300 126. 41 5 6, 1 E 173871.0660 -.0240 .0300 127. 52 5 6, 1 E 219390.7330 .0324 .0300 128. 17 6 7, 1 A+ 74516.6000 -.0320 .0300 129. 25 6 7, 1 A+ 107632.0540 -.0187 .0300 130. 26 6 7, 1 A+ 111771.2120 -.0770 .0300 131. 27 6 7, 1 A+ 115910.4840 .0329 .0300 132. 34 6 7, 1 A+ 144882.9290 .0292 .0300 133. 35 6 7, 1 A+ 149021.5670 .0109 .0300 134. 39 6 7, 1 A+ 165575.4480 .0093 .0300 135. 40 6 7, 1 A+ 169713.7210 .0074 .0300 136. 41 6 7, 1 A+ 173851.9120 .0057 .0300 137. 52 6 7, 1 A+ 219365.9810 -.0385 .0300 138. 25 -7 6,-1 E 107616.7000 -.0347 .0300 139. 26 -7 6,-1 E 111755.3240 .0981 .0300 140. 27 -7 6,-1 E 115893.6220 -.0257 .0300 141. 34 -7 6,-1 E 144860.4690 .0271 .0300 142. 35 -7 6,-1 E 148998.1940 -.0223 .0300 143. 39 -7 6,-1 E 165548.3510 -.0141 .0300 144. 40 -7 6,-1 E 169685.6460 -.0064 .0300 145. 41 -7 6,-1 E 173822.8070 -.0275 .0300 146. 52 -7 6,-1 E 219324.2060 .0218 .0300 147. 25 7 8, 1 E 107618.3980 -.0242 .0300 148. 27 7 8, 1 E 115895.7340 .0002 .0300 149. 34 7 8, 1 E 144864.4440 .0256 .0300 150. 35 7 8, 1 E 149002.5330 .0003 .0300 151. 39 7 8, 1 E 165554.2390 .0036 .0300 152. 40 7 8, 1 E 169691.9600 -.0022 .0300 153. 41 7 8, 1 E 173829.6220 .0165 .0300 154. 52 7 8, 1 E 219337.5690 -.0129 .0300 Sigma = .074513 149 Transitions in fit Sigma.w = 1.079145 137 Degrees of freedom A /MHz 158095.6600000001 qv /MHz 2.17467(48) B /MHz 2070.66214(23) qj /kHz 0.00276(13) DJ /kHz 0.09815(13) qk /kHz 0. DJK /kHz 20.0926(90) qjj / Hz 0. DK /kHz 2500. qjk / Hz 0. HJ / Hz 0.000045(23) qkk / Hz 0. HJK / Hz 0.0383(16) qjjj /mHz 0. HKJ / Hz 0.42(16) rv /MHz 0. HK / Hz 0. q3 /kHz 0. Azeta/MHz 152311.1(23) h6 /mHz 0. nJ /kHz 40.522(39) t / Hz 0. nK /kHz 19478.(840) LJ /mHz 0. nJJ / Hz 0. LJJK /mHz 0. nJK / Hz -2.07(95) LJK /mHz 0. nKK / Hz 0. LKKJ /mHz 0. CORRELATION COEFFICIENTS, C.ij: B DJ DJK HJ HJK HKJ Azeta nJ B 1.0000 DJ .9192 1.0000 DJK .3273 .0969 1.0000 HJ .8039 .9562 -.0282 1.0000 HJK .2884 .1579 .5803 -.0544 1.0000 HKJ .1341 .0122 .7249 .0149 -.0238 1.0000 Azeta .0359 .0330 .2065 -.0090 .2571 -.0210 1.0000 nJ .0258 .0488 .3949 -.0166 .3589 .3781 .1548 1.0000 nK .0332 .0652 .2941 -.0229 .4961 -.0068 .6733 .6373 nJK -.0234 -.0119 -.3476 -.0043 -.0338 -.6736 .2531 -.6965 qv .0127 -.0023 -.0045 .0015 -.0157 -.0099 -.1709 -.1361 qj .0142 -.0026 -.0045 .0017 -.0174 -.0111 -.0473 -.1521 nK nJK qv qj nK 1.0000 nJK .0040 1.0000 qv -.1193 .0551 1.0000 qj -.1312 .0631 .9084 1.0000 Mean value of |C.ij|, i.ne.j = .2003 Mean value of C.ij, i.ne.j = .1155 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 32 < .05 ******************************** 5 < .10 ***** 4 < .15 **** 4 < .20 **** 1 < .25 * 4 < .30 **** 2 < .35 ** 3 < .40 *** 0 < .45 1 < .50 * 0 < .55 1 < .60 * 1 < .65 * 3 < .70 *** 1 < .75 * 0 < .80 1 < .85 * 0 < .90 2 < .95 ** 1 <1.00 *