NIST 08021404453D 1 1.00000 -698.40315 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 40 0 0 0 0 0 0 0 0999 V2000 -0.0037 0.2124 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 -0.7978 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 -0.5692 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 0.6228 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 1.7633 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.5928 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 2.5611 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 0.3396 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -0.6237 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 -0.7664 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 -1.7663 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6274 -1.9026 -2.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7469 -2.9255 -2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7098 -3.0603 -3.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8210 -4.0930 -3.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7795 -4.2198 -4.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 0.1035 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 -1.7907 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -0.3820 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -1.4649 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 0.9823 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -0.0447 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 1.3065 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -0.2735 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -1.6182 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 -1.0777 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9552 0.2182 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2406 -1.4633 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 -2.7521 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -2.1870 -3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0711 -0.9213 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3163 -2.6453 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3007 -3.9072 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -3.3327 -4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1636 -2.0810 -3.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3896 -3.8220 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3675 -5.0720 -3.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5618 -4.9628 -4.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2463 -4.5260 -5.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2737 -3.2641 -4.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 1 6 1 0 8 9 1 0 3 2 1 0 9 10 1 0 4 3 1 0 10 11 1 0 5 4 1 0 11 12 1 0 6 5 1 0 12 13 1 0 13 14 1 0 6 7 2 0 14 15 1 0 2 1 2 0 15 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 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. > 2014-08-02 > R441739 > B3LYP/6-31G* > 5.2069 debye > -698.403150218 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.0854 0.2685 31.9209 1.1620 36.5404 1.1146 56.1980 0.2898 72.7187 2.0602 77.6555 0.2020 101.9952 0.4542 122.3079 0.1976 126.8720 0.0134 146.7628 0.3035 168.2760 0.0002 174.0010 0.3015 182.8116 0.1076 219.3130 0.5515 251.9101 0.0015 295.2427 0.0501 329.0553 3.2461 340.5316 0.6777 377.6501 2.7375 429.1090 1.7589 454.3973 2.5039 482.7893 1.2640 503.5863 1.1312 546.7687 7.1280 599.1093 2.5385 657.9795 3.1387 738.7237 5.5926 739.8538 0.0102 748.8576 0.7649 768.8123 0.0099 792.5287 1.8395 819.7821 33.2900 830.9804 1.8729 858.3540 11.7648 876.5379 10.9761 905.4734 1.6125 926.1399 4.5773 951.4736 4.8496 967.5538 12.9511 997.6613 2.6390 1001.6320 0.0414 1011.3374 2.0441 1012.6657 2.1201 1041.1292 0.4288 1053.2040 6.8078 1062.9223 20.3909 1068.3332 25.7380 1072.6101 0.2145 1076.2876 56.4373 1082.1845 5.2974 1117.8870 17.8173 1145.7178 4.2403 1153.2589 15.7082 1163.2432 29.1090 1225.9630 0.3852 1244.3618 8.5873 1249.5916 52.3002 1255.1621 38.8529 1268.9965 23.6768 1286.7878 12.8073 1298.2932 4.2409 1324.9561 3.9698 1329.3502 0.9016 1340.9807 0.2026 1348.1449 0.1437 1353.7614 0.8331 1357.0422 0.8561 1363.6105 2.0786 1378.6849 9.1319 1393.7154 9.0720 1408.0467 41.0301 1417.0146 16.4039 1424.4107 7.1569 1426.2666 4.6503 1427.1591 3.6697 1428.7350 4.1013 1441.9862 1.0258 1501.0823 8.3469 1512.9713 0.0672 1513.4489 0.0354 1516.1648 1.3784 1516.9776 0.0987 1520.3321 0.2651 1527.2965 1.2056 1530.5578 5.8383 1534.7870 0.8284 1541.0257 0.5717 1545.1545 4.8917 1708.7546 1.5492 1827.7975 388.4063 3010.3028 0.3611 3011.9863 0.2432 3013.6481 0.7242 3015.9248 3.7807 3019.8647 0.8605 3026.0594 4.0185 3029.0608 28.9568 3029.5606 161.1370 3031.4679 6.5068 3034.2615 1.4145 3040.3239 2.0596 3041.6628 42.2176 3046.5236 2.5205 3049.8863 20.8848 3058.0150 3.2013 3068.3550 1.2924 3076.4648 155.7607 3080.7522 19.7422 3093.2980 23.0564 3098.7830 72.9112 3106.2546 69.7081 3110.9115 44.7326 3179.3847 13.3106 3229.4082 5.1900 > 1.84037 GHz 0.10469 GHz 0.10327 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$