NIST 07301410183D 1 1.00000 -616.14466 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 5.2555 1.4531 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 2.3528 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 1.9272 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 0.6130 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7082 -0.3174 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 0.1351 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 -1.6911 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -2.8464 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2847 -4.1711 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 -3.9819 1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -3.0061 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6762 -5.0283 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3494 -4.7947 3.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -6.4271 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 1.7799 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 3.3794 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 2.6222 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 0.2896 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.5379 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 -1.7693 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -4.8062 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 -4.6959 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -2.1379 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 -3.1514 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -3.8908 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 -6.6673 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7927 -6.5367 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 -7.1314 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 2 2 0 0 0 0 3 17 1 0 0 0 0 4 3 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 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. > 2014-07-30 > 72797-29-6 > B3LYP/6-31G* > 4.2206 debye > -616.144660846 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.2936 3.6311 36.4020 1.7076 63.9934 1.2475 78.2680 0.8132 103.8380 0.7057 145.1383 0.7090 146.4635 2.0186 167.4558 0.7226 210.5179 0.0578 220.1336 0.8862 287.8463 0.3798 327.8056 1.5785 384.8509 2.0588 421.9823 0.5675 436.1974 0.6617 457.4719 1.4879 517.5016 2.5148 530.4493 6.3487 572.0733 6.3111 605.5299 17.4578 634.4529 0.8380 663.8690 9.3004 714.5469 21.9946 764.0160 25.3986 826.7228 2.8517 847.5303 5.8206 861.8068 0.1126 894.3226 10.2549 915.4833 2.0840 938.7288 10.1782 970.0739 0.4042 995.5442 0.3874 1005.6674 15.2252 1016.7127 1.2556 1025.2723 1.5993 1028.0439 57.0796 1060.6700 2.7345 1069.6698 6.5849 1096.1615 3.1281 1112.3712 27.3436 1114.1050 55.3427 1193.3087 0.0123 1201.6405 7.4551 1217.8714 0.3612 1256.8946 133.0698 1270.5442 447.7316 1285.5780 0.8517 1336.5372 0.8619 1369.1698 0.6074 1387.8633 18.7740 1421.1352 56.4740 1437.1563 36.0080 1447.0387 3.1045 1493.5314 5.7333 1497.4808 14.6982 1515.1222 12.9339 1517.7010 1.6359 1522.0307 8.6192 1526.8553 5.9073 1545.3931 10.0439 1633.3456 1.1400 1662.0293 4.6642 1735.1076 3.2331 1857.1844 324.7922 2999.4651 43.0406 3028.2334 48.4235 3029.7639 30.0647 3064.2716 4.1590 3070.4644 30.7510 3123.5138 9.0889 3148.7935 10.9386 3178.8618 3.8011 3184.6101 7.6037 3185.1156 0.8708 3191.1169 0.7447 3196.0116 28.3004 3207.2401 36.6195 3217.2654 10.4867 > 1.67251 GHz 0.27560 GHz 0.24321 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$