NIST 08021419233D 1 1.00000 -655.23291 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 7.2030 2.9055 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 4.2263 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 1.8041 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9122 5.3249 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 0.4783 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 1.9782 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 6.6474 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2735 5.1369 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -0.4104 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 0.8967 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 -1.5388 0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 -0.6100 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6606 7.5281 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1323 6.2217 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 7.7348 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 -1.3957 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2145 2.5851 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 4.5493 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 0.3051 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 2.9788 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 6.8179 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6654 4.1326 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 1.0814 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 -1.6265 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3349 8.3725 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1779 6.0485 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 8.7441 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -2.4091 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -0.9010 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -0.8309 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 9 11 1 0 11 16 1 0 3 5 1 0 5 12 2 0 12 9 1 0 9 10 2 0 10 6 1 0 3 6 2 0 4 7 1 0 7 15 2 0 15 13 1 0 13 14 2 0 14 8 1 0 4 8 2 0 1 17 1 0 2 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 8 22 1 0 10 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 15 27 1 0 16 28 1 0 16 29 1 0 16 30 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 > 1142-15-0 > B3LYP/6-31G* > 1.6289 debye > -655.232909346 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.4759 0.2796 40.2894 0.3826 65.9719 0.2892 66.8435 0.3662 93.1959 2.8791 172.0002 0.0387 176.6706 1.7457 238.6068 0.0334 245.6135 0.9803 265.3383 0.3822 288.9209 0.9595 378.4100 0.2802 413.9714 0.0325 421.2869 0.0295 448.6796 0.6163 477.9462 17.0184 500.4038 0.1369 541.3495 31.7646 551.3187 12.6033 624.7540 0.2261 635.3731 0.0115 654.4728 0.6083 702.5685 17.5504 724.3771 9.4806 769.2069 17.4295 780.9523 7.9315 820.4021 7.3238 837.5420 41.2200 848.3709 0.9384 849.5451 6.0294 883.0224 4.5075 891.6574 1.8109 922.1264 0.5892 936.8842 0.5305 958.3256 0.7907 961.1015 0.3826 987.6793 2.5422 1008.7859 26.5306 1014.6421 0.1026 1028.5748 0.4259 1059.2997 1.5914 1079.1208 67.6523 1114.6341 3.2799 1146.3645 6.7120 1184.8704 0.7458 1192.7912 0.2222 1210.4039 79.3002 1217.1162 12.0742 1217.9898 1.1363 1225.5806 0.9978 1265.3673 7.7757 1302.0927 227.1220 1314.1118 168.8397 1347.3337 0.7345 1353.2563 53.5330 1369.7521 1.2043 1379.8671 7.9971 1389.1505 31.3412 1470.2974 2.1013 1498.7315 4.6289 1500.2449 21.4381 1520.4716 5.6108 1534.2623 66.3623 1545.9340 7.1255 1567.0789 145.0966 1621.2051 6.9489 1633.2241 2.0483 1656.1728 97.9074 1670.5869 72.2219 1704.9964 0.8413 3025.8846 73.8464 3084.9911 43.8404 3153.5353 0.0963 3158.3627 33.5376 3161.4818 29.4324 3175.2505 13.9578 3182.2425 12.7107 3182.8929 5.0797 3192.7591 17.1393 3197.1600 9.1670 3202.3600 38.4078 3210.5668 31.5033 3215.6882 11.8494 3225.0389 17.1370 > 2.34044 GHz 0.16748 GHz 0.15645 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$