Salicyl aldehyde, va state ( 292cm-1) ----------------------+++++------------------------------------------------------------- number of transitions: 225 number of constants : 12 -----++++++++++++++++++++++++++++++----------------------------------------------------- 1 3213.2804810061802527343 A Reduction-A, Representation-I.r 1 1494.0248402312238340528 B 1 1020.4965045721208980467 C 1 0.0000383656110369904 DJ 1 0.0001428523878342265 DJK 1 0.0003311154580976304 DK 1 0.0000110484356452521 dJ 1 0.0001235591587118342 dK 0 0.0000000000000000000 HJ 0 -0.0000000000162000000 HJK 1 0.0000000003003971643 HKJ 1 -0.0000000015777228453 HK ---------------------------------------------------------------------------------------- J' K-1' K+1' J K-1 K+1 frequency error fit? blend Note +++++-----+++++-----+++++-----++++++++++++++++++++---------------+++++----------++++++++ ! ! CFOUR RHF/631G(d,p) prediction A=3214.09 ! B=1493.93 ! C=1020.60 ! a.R-type ! 103 0 103 102 0 102 211169.276290 0.050000 1 104 0 104 103 0 103 213208.168282 0.050000 1 105 0 105 104 0 104 215246.985533 0.050000 1 106 0 106 105 0 105 217285.789786 0.050000 1 112 0 112 111 0 111 229517.723453 0.050000 1 ! 102 1 101 101 1 100 211166.543793 0.050000 1 103 1 102 102 1 101 213205.365208 0.050000 1 104 1 103 103 1 102 215244.223316 0.050000 1 105 1 104 104 1 103 217282.897981 0.050000 1 111 1 110 110 1 109 229515.037180 0.050000 1 ! 101 2 99 100 2 98 211163.805167 0.050000 2 2.08E-04 97 6 91 96 6 90 211163.805167 0.050000 2 1.83E-04 103 2 101 102 2 100 215241.715460 0.050000 1 104 2 102 103 2 101 217280.486166 0.050000 1 ! 100 3 97 99 3 96 211162.042825 0.050000 1 101 3 98 100 3 97 213200.895791 0.050000 1 102 3 99 101 3 98 215239.712308 0.050000 1 103 3 100 102 3 99 217278.431029 0.050000 1 109 3 106 108 3 105 229510.111345 0.050000 1 ! 99 4 95 98 4 94 211161.175102 0.050000 2 6.11E-04 98 5 93 97 5 92 211161.175102 0.050000 2 1.89E-04 100 4 96 99 4 95 213199.825092 0.050000 2 3.04E-04 99 5 94 98 5 93 213199.825092 0.050000 2 3.01E-04 101 4 97 100 4 96 215238.565697 0.050000 2 3.03E-04 100 5 95 99 5 94 215238.565697 0.050000 2 2.99E-04 102 4 98 101 4 97 217277.261286 0.050000 2 3.01E-04 101 5 96 100 5 95 217277.261286 0.050000 2 5.95E-04 108 4 104 107 4 103 229508.499866 0.050000 2 5.73E-04 107 5 102 106 5 101 229508.499866 0.050000 2 2.84E-04 ! 99 6 93 98 6 92 215240.718281 0.050000 1 100 6 94 99 6 93 217279.200742 0.050000 1 106 6 100 105 6 99 229509.662212 0.050000 1 blend ! 96 7 89 95 7 88 211168.581356 0.050000 1 97 7 90 96 7 89 213206.974059 0.050000 1 98 7 91 97 7 90 215245.209661 0.050000 1 ! 95 8 87 94 8 86 211177.197621 0.050000 1 96 8 88 95 8 87 213215.290212 0.050000 1 98 8 90 97 8 89 217291.187582 0.050000 1 104 8 96 103 8 95 229518.918191 0.050000 1 ! 95 9 86 94 9 85 213228.126116 0.050000 1 97 9 88 96 9 87 217303.228775 0.050000 1 103 9 94 102 9 93 229528.439046 0.050000 1 ! 93 10 83 92 10 82 211210.879555 0.050000 0 94 10 84 93 10 83 213247.598140 0.050000 0 95 10 85 94 10 84 215284.070471 0.050000 0 96 10 86 95 10 85 217320.852734 0.050000 0 ! 91 13 78 90 13 77 213358.657585 0.050000 0 92 13 79 91 13 78 215391.717603 0.050000 0 93 13 80 92 13 79 217425.203725 0.050000 0 ! 89 14 75 88 14 74 211394.121378 0.050000 1 90 14 76 89 14 75 213424.235629 0.050000 1 91 14 77 90 14 76 215454.645152 0.050000 1 88 15 73 87 15 72 211484.879581 0.050000 1 89 15 74 88 15 73 213511.239489 0.050000 1 90 15 75 89 15 74 215538.186873 0.050000 1 91 15 76 90 15 75 217565.730582 0.050000 1 ! 87 16 71 86 16 70 211605.948772 0.050000 1 88 16 72 87 16 71 213626.970000 0.050000 1 89 16 73 88 16 72 215649.013329 0.050000 1 90 16 74 89 16 73 217671.888767 0.050000 1 ! 88 17 71 87 17 70 215796.292902 0.050000 1 ! 85 18 67 84 18 66 211987.374143 0.050000 1 86 18 68 85 18 67 213989.459594 0.050000 1 ! 85 19 66 84 19 65 214273.612207 0.050000 2 2.83E-04 85 20 66 84 20 65 214273.612207 0.050000 2 2.83E-04 86 19 67 85 19 66 216261.736065 0.050000 2 2.82E-04 86 20 67 85 20 66 216261.736065 0.050000 2 2.82E-04 87 19 68 86 19 67 218253.453926 0.050000 2 2.80E-04 87 20 68 86 20 67 218253.453926 0.050000 2 2.80E-04 ! 82 20 62 81 20 61 210774.730291 0.050000 1 83 20 63 82 20 62 212719.784642 0.050000 1 85 20 65 84 20 64 216635.428270 0.050000 2 2.83E-04 81 28 53 80 28 52 216635.428270 0.050000 2 2.73E-04 91 20 71 90 20 70 228514.964097 0.050000 2 2.73E-04 91 21 71 90 21 70 228514.964097 0.050000 2 2.73E-04 ! 83 21 63 82 21 62 212714.628571 0.050000 1 ! 84 22 63 83 22 62 217163.002757 0.050000 1 ! 82 21 61 81 21 60 213389.372664 0.050000 1 83 21 62 82 21 61 215276.730000 0.100000 1 84 21 63 83 21 62 217184.402697 0.050000 1 ! 79 22 57 78 22 56 211784.401407 0.050000 1 81 22 59 80 22 58 214736.603812 0.050000 1 82 22 60 81 22 59 216393.382328 0.050000 1 ! 76 23 53 75 23 52 212214.902542 0.050000 1 79 23 56 78 23 55 217146.370328 0.050000 1 80 23 57 79 23 56 218194.742409 0.050000 1 ! 77 24 53 76 24 52 214492.077233 0.050000 1 ! 78 25 53 77 25 52 214602.529113 0.050000 1 82 25 57 81 25 56 229226.712602 0.050000 1 ! 82 29 53 81 29 52 218386.543961 0.050000 1 ! 81 30 51 80 30 50 214334.292810 0.050000 1 ! 81 31 50 80 31 49 213533.996691 0.050000 1 ! 81 33 48 80 33 47 212270.481426 0.050000 1 82 33 49 81 33 48 215116.864897 0.050000 1 83 33 50 82 33 49 217975.750617 0.050000 1 ! 82 34 48 81 34 47 214575.956224 0.050000 1 83 34 49 82 34 48 217405.348606 0.050000 1 87 34 53 86 34 52 228841.343482 0.050000 2 2.29E-04 87 34 54 86 34 53 228841.343482 0.050000 2 2.29E-04 ! 82 35 47 81 35 46 214097.689963 0.050000 1 83 35 48 82 35 47 216902.736169 0.050000 1 ! 83 37 46 82 37 45 216053.840672 0.050000 1 ! 84 38 46 83 38 45 218448.360240 0.050000 1 88 38 50 87 38 49 229549.844124 0.050000 1 ! 84 39 45 83 39 44 218104.593842 0.050000 1 88 39 49 87 39 48 229140.467346 0.050000 1 ! 84 40 44 83 40 43 217791.308750 0.050000 1 88 40 48 87 40 47 228769.060470 0.050000 1 ! 82 41 41 81 41 40 212074.331125 0.050000 1 83 41 42 82 41 41 214786.571696 0.050000 1 88 41 47 87 41 46 228430.114448 0.050000 1 ! 82 43 39 81 43 38 211607.063943 0.050000 1 83 43 40 82 43 39 214299.712978 0.050000 1 ! 83 44 39 82 44 38 214083.503278 0.050000 1 ! 84 44 40 83 44 39 216772.090794 0.050000 1 ! 82 46 36 81 46 35 211026.601808 0.050000 1 84 46 38 83 46 37 216368.844127 0.050000 1 ! 82 47 35 81 47 34 210859.038056 0.050000 1 83 47 36 82 47 35 213521.594202 0.050000 1 84 47 37 83 47 36 216187.896895 0.050000 1 ! 82 48 34 81 48 33 210702.194813 0.050000 1 84 48 36 83 48 35 216018.422193 0.050000 1 89 48 41 88 48 40 229370.753634 0.050000 1 ! 84 49 35 83 49 34 215859.984810 0.050000 1 89 49 40 88 49 39 229179.998355 0.050000 1 ! 84 50 34 83 50 33 215711.311913 0.050000 1 85 50 35 84 50 34 218362.911483 0.050000 1 89 50 39 88 50 38 229001.446603 0.050000 1 ! 83 52 31 82 52 30 212801.430419 0.050000 1 85 52 33 84 52 32 218081.302053 0.050000 1 ! 85 53 32 84 53 31 217952.591376 0.050000 1 ! 83 54 29 82 54 28 212568.911414 0.050000 1 85 54 31 84 54 30 217831.019021 0.050000 1 ! 83 55 28 82 55 27 212462.143565 0.050000 1 84 55 29 83 55 28 215087.970749 0.050000 1 ! 83 56 27 82 56 26 212360.848556 0.050000 1 84 56 28 83 56 27 214982.975320 0.050000 1 ! 84 57 27 83 57 26 214883.379544 0.050000 1 ! ! j-1 ! 81 23 59 80 23 58 214088.466397 0.050000 1 ! 79 25 55 78 25 54 212985.757989 0.050000 1 80 25 56 79 25 55 215634.156266 0.050000 1 81 25 57 80 25 56 218150.013986 0.050000 1 86 25 62 85 25 61 228964.456646 0.050000 1 ! 81 26 56 80 26 55 218403.650943 0.050000 1 ! 79 27 53 78 27 52 211417.208352 0.050000 1 ! 81 28 54 80 28 53 216400.017462 0.050000 1 ! 82 29 54 81 29 53 218317.091635 0.050000 1 ! ! bR ! ! 49 23 26 48 22 27 210994.109593 0.050000 1 81 23 59 80 22 58 215704.818203 0.050000 1 51 23 28 50 22 29 215790.449854 0.050000 2 1.34E-04 51 23 29 50 22 28 215790.449854 0.050000 2 1.34E-04 77 23 55 76 22 54 216029.891202 0.050000 1 52 23 30 51 22 29 218163.881682 0.050000 2 1.33E-04 52 23 29 51 22 30 218163.881682 0.050000 2 1.33E-04 ! 48 24 25 47 23 24 212637.807523 0.050000 1 50 24 27 49 23 26 217516.529113 0.050000 1 ! ! 46 25 22 45 24 21 211705.847201 0.050000 1 47 25 23 46 24 22 214185.737440 0.050000 1 48 25 24 47 24 23 216658.079840 0.050000 1 53 25 29 52 24 28 228881.015033 0.050000 1 ! 44 26 19 43 25 18 210668.015346 0.050000 1 47 26 22 46 25 21 218160.375314 0.050000 1 ! 43 27 17 42 26 16 212080.654671 0.050000 1 44 27 18 43 26 17 214595.271394 0.050000 1 45 27 19 44 26 18 217105.908654 0.050000 1 50 27 24 49 26 23 229585.700899 0.050000 1 ! 41 28 14 40 27 13 210942.417276 0.050000 1 42 28 15 41 27 14 213468.306341 0.050000 1 48 28 21 47 27 20 228555.494423 0.050000 1 38 30 9 37 29 8 211124.099230 0.050000 1 ! 39 30 10 38 29 9 213660.586550 0.050000 1 40 30 11 39 29 10 216195.814980 0.050000 1 45 30 16 44 29 15 228845.421230 0.050000 1 ! 38 31 7 37 30 8 215006.998831 0.050000 1 39 31 8 38 30 9 217544.998561 0.050000 1 ! 37 32 5 36 31 6 216348.905387 0.050000 1 42 32 10 41 31 11 229038.579538 0.050000 1 ! 34 33 1 33 32 2 212605.064480 0.050000 1 35 33 2 34 32 3 215146.503680 0.050000 1 36 33 3 35 32 4 217687.683580 0.050000 1 ! 34 34 1 33 33 0 216483.252432 0.050000 1 39 34 6 38 33 5 229188.225444 0.050000 1 ! ! ! ! waveguide FTMW, R-type ! ! aR ! 4 1 3 3 1 2 10803.170000 0.030000 1 4 2 3 3 2 2 9991.381117 0.010000 1 ! 5 1 4 4 1 3 13280.089800 0.010000 1 5 0 5 4 0 4 11350.583300 0.010000 1 5 1 5 4 1 4 11102.967100 0.010000 1 ! 5 2 4 4 2 3 12384.110800 0.010000 1 5 2 3 4 2 2 13598.807200 0.010000 1 5 3 3 4 3 2 12777.546824 0.010000 2 2.12E-07 49 29 20 48 30 19 12777.546824 0.010000 2 4.69E-08 ! 6 0 6 5 0 5 13344.660600 0.010000 1 6 1 6 5 1 5 13202.743100 0.010000 1 ! ! bR ! 5 0 5 4 1 4 10823.498529 0.010000 1 6 1 6 5 0 5 13482.223100 0.010000 1 7 2 5 6 3 4 12124.343700 0.010000 1 46 27 19 45 28 18 12808.233655 0.010000 1 50 30 20 49 31 19 11372.273559 0.010000 1 52 31 21 51 32 20 12749.278178 0.010000 1 ! ! Q-type ! ! aQ ! 25 8 17 25 8 18 10328.953500 0.010000 1 28 9 19 28 9 20 10467.543400 0.010000 1 31 10 21 31 10 22 10498.756200 0.010000 1 34 11 23 34 11 24 10436.602300 0.010000 1 37 12 25 37 12 26 10294.217600 0.010000 1 40 13 27 40 13 28 10083.681200 0.010000 1 43 14 29 43 14 30 9816.385600 0.010000 1 46 15 31 46 15 32 9502.836500 0.010000 1 49 16 33 49 16 34 9152.671500 0.010000 1 52 17 35 52 17 36 8774.698700 0.010000 1 55 18 37 55 18 38 8376.759600 0.010000 1 56 18 38 56 18 39 12550.693900 0.010000 1 59 19 40 59 19 41 12026.853500 0.010000 1 65 21 44 65 21 45 10918.386300 0.010000 1 ! ! bQ ! 6 3 4 6 2 5 11056.649600 0.010000 1 7 4 3 7 3 4 12244.872000 0.010000 1 8 4 4 8 3 5 11380.195500 0.010000 1 9 4 5 9 3 6 10486.993700 0.010000 1 10 4 6 10 3 7 9827.670600 0.010000 1 11 3 8 11 2 9 11418.723000 0.010000 1 11 4 7 11 3 8 9652.526200 0.010000 1 12 4 8 12 3 9 10136.332400 0.010000 1 13 4 9 13 3 10 11361.818200 0.010000 1 13 5 8 13 4 9 12330.571300 0.010000 1 14 5 9 14 4 10 11888.900000 0.010000 1 15 5 10 15 4 11 12147.075200 0.010000 1 +++++-----+++++-----+++++-----++++++++++++++++++++---------------+++++----------++++++++ ----------------------------------------------------------------------------------------