NIST 06091408473D 1 1.00000 -661.20166 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 41 0 0 0 0 0 0 0 0999 V2000 1.5382 1.9069 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 3.2288 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 3.1704 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 3.2790 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 3.5283 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 3.1717 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 1.7536 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3998 0.2262 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 0.3773 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 0.3572 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 1.1216 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 1.9811 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 1.8661 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 -0.5093 2.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 2.9442 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 4.3650 -0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 1.7187 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 1.0925 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 3.4601 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 4.0521 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 2.9914 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 4.3700 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 3.7431 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 2.6568 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 2.3928 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 2.8950 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 2.3312 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -0.0440 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 -0.4321 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -0.2868 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9440 1.1538 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 1.7440 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 3.0434 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 -0.2158 3.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3795 -1.5629 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 -0.4490 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 2.8921 3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 3.9483 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7178 2.8409 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 5.0810 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 2 3 1 0 4 6 1 0 7 12 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 8 7 1 0 7 13 1 0 9 13 1 0 1 2 1 0 10 14 1 0 3 4 2 0 15 13 1 0 1 13 1 0 6 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 5 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 14 34 1 0 14 35 1 0 14 36 1 0 15 37 1 0 15 38 1 0 15 39 1 0 16 40 1 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. > 2014-06-09 > R336791 > B3LYP/6-31G* > 1.8236 debye > -661.201661152 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.0327 0.1182 34.8642 0.3741 49.5190 0.4055 79.5698 0.5463 88.9432 2.0976 127.9071 0.1829 132.0321 0.9462 148.6132 0.5789 192.5538 0.0456 204.3078 0.2920 230.6407 0.2263 244.3845 0.3468 273.9926 0.0679 292.9146 5.5404 306.4032 1.1739 333.4524 3.5741 345.0262 7.0761 368.1819 61.2372 405.6223 25.0062 414.6373 15.3418 433.7178 22.6981 453.0296 10.6168 486.0119 0.5953 502.7283 2.5056 520.8777 2.3178 598.7420 10.0394 613.9335 0.9084 633.7205 1.9613 686.8088 0.8198 755.2517 4.2102 785.8682 2.7900 812.1173 4.2390 815.1962 10.5080 850.2925 0.4701 861.3155 0.8525 888.0649 7.0726 907.2799 9.5733 931.8580 2.5033 947.7850 1.6588 962.0794 4.6297 969.2724 5.5928 983.6310 2.0883 992.4455 5.1576 1028.2529 0.7861 1037.0517 11.7532 1044.1821 125.1341 1046.2231 13.3614 1066.0429 3.3413 1076.6617 3.0555 1077.7036 0.5413 1091.1916 1.3152 1106.3503 1.3478 1118.4827 5.6739 1130.8366 5.8604 1147.1485 5.4395 1162.5898 3.8467 1183.6731 4.9315 1201.2691 3.0858 1220.3363 11.6356 1236.9448 1.4305 1242.5342 2.9076 1260.3903 1.7919 1271.6814 1.5793 1288.2765 0.2274 1305.1363 0.1957 1310.0900 0.5116 1350.5086 3.3518 1355.4029 0.9943 1372.5016 2.7556 1374.3376 4.3623 1384.8575 1.2080 1395.9955 0.6037 1415.5687 4.7913 1430.2285 90.5558 1437.0767 9.5863 1441.8682 0.8336 1448.1337 11.7413 1505.4258 0.8074 1507.6556 5.9688 1508.2337 8.1381 1511.4892 2.4813 1519.5668 4.4717 1520.7919 2.4439 1525.9129 2.8525 1528.7237 6.1859 1532.1988 2.5203 1540.7204 1.8952 1549.3024 2.3790 1734.6063 1.0368 1746.6611 2.5384 3009.3397 54.1946 3010.1882 47.2544 3022.3048 16.9004 3023.1084 37.5210 3032.5901 26.4116 3034.4857 15.8143 3036.9982 18.7877 3043.2700 39.8176 3063.7937 46.4540 3066.9875 23.5249 3070.3657 51.3595 3075.1675 39.6189 3083.0663 13.2041 3088.7968 16.1287 3096.8555 29.2019 3098.5044 21.2085 3102.4055 41.8393 3116.8229 24.7104 3119.3988 47.5017 3139.4429 44.3550 3145.9482 23.4076 3147.2160 25.8560 3163.6585 33.3038 3729.8672 8.2740 > 1.43463 GHz 0.18993 GHz 0.18509 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$