Tripyrrolo[1,2-a:1',2'-c:1'',2''-e][1,3,5]triazine, dodecahydro- NIST 11121313213D 1 1.00000 -634.14613 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 39 0 0 1 0 0 0 0 0999 V2000 -1.0578 -0.7711 0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -1.5221 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -0.7600 -0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.6966 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 1.1180 0.8671 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 0.4289 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 -2.8878 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -2.9808 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -1.7260 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 1.3023 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 0.1026 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -1.0385 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 1.4443 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 2.7151 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 2.5546 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -1.6847 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 0.9657 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 0.1584 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -3.7089 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -2.8932 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -3.8970 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -2.9547 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 -1.3365 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -1.9450 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 1.7634 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 2.0716 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 0.2570 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -0.1051 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -1.0127 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 -2.0310 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 1.6453 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 1.0409 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 3.6394 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 2.7271 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 2.8687 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 3.1450 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2013-11-12 > 5981-17-9 > Tripyrrolo[1,2-a:1',2'-c:1'',2''-e][1,3,5]triazine, dodecahydro- Tripyrrolo[1,2-a:1',2'-c:1'',2''-e]-s-triazine, dodecahydro- Dodecahydrotripyrrolo[1,2-a 1',2'-c:1'',2''-e]-s-triazine > B3LYP/6-31G* > 0.5086 debye > -634.146133752 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 38.1422 0.3470 62.8855 0.2056 83.0645 0.3931 128.0024 0.5380 154.7851 0.9140 175.4508 1.5692 231.5782 0.4454 264.2349 1.6031 272.8901 0.3297 318.3375 2.0580 354.7930 1.0082 400.7582 0.9966 419.2655 1.4588 451.9321 0.3957 555.9239 3.1420 587.0066 3.2457 601.0954 1.5908 624.8643 6.8474 647.3466 0.2549 698.2797 1.7181 718.9358 9.6952 772.7797 0.8262 820.2919 1.9150 842.1995 1.0413 871.7735 6.2358 883.4593 6.5289 896.9291 2.5246 920.3137 1.6313 925.8179 6.5471 938.0974 3.5991 940.0200 0.6912 944.2170 3.9152 952.5406 1.3076 967.6255 18.0000 976.6402 0.8523 1017.5754 7.1093 1029.6837 7.9914 1035.4524 1.1227 1069.9067 15.7273 1071.9455 4.3531 1112.9726 23.5640 1115.2030 0.7715 1128.6953 14.7523 1149.1830 1.9738 1170.1787 11.0411 1179.1339 11.5145 1199.2768 59.7813 1213.5342 18.4233 1219.4106 2.2176 1224.1856 7.5535 1229.4793 18.0719 1233.2143 28.1963 1260.7575 40.2499 1273.7169 0.7824 1280.5370 7.5977 1285.1216 35.0984 1307.3661 13.9313 1318.0654 6.8916 1330.5204 0.6679 1335.4634 0.4761 1338.9377 4.7832 1342.3476 1.8957 1356.9003 6.2155 1361.3093 4.4067 1367.9412 8.7241 1375.8175 14.3652 1383.5207 14.5761 1388.2626 61.1623 1396.5907 105.8451 1414.0490 15.2966 1427.0490 12.1759 1438.1679 32.2156 1511.6453 0.4023 1512.5755 2.1097 1516.7666 0.3100 1522.6149 2.3520 1526.3237 1.4921 1535.0679 3.6332 1537.4681 5.5527 1551.5975 0.7602 1553.8476 0.8757 2807.2354 66.4713 2885.2395 64.8298 2919.8902 98.5387 2936.9838 79.6956 2974.3293 51.2142 3023.5829 51.7691 3061.9580 35.5079 3062.7458 12.6133 3066.1501 29.2680 3070.8021 41.0582 3073.8477 8.3394 3076.2830 39.6196 3081.5631 63.5850 3091.5090 41.7721 3104.0127 34.3746 3109.4611 22.9758 3112.4020 6.7334 3120.2644 26.7714 3124.5419 64.2600 3124.6926 20.2146 3132.9653 45.1010 > 0.75723 GHz 0.68917 GHz 0.38802 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$