NIST 07081515163D 1 1.00000 -778.22896 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 47 0 0 0 0 0 0 0 0999 V2000 8.8153 1.6569 3.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9095 2.1581 3.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9087 1.6782 2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 1.0073 4.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -2.3275 -2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -2.3873 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -3.6909 -3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -1.0021 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3588 -1.0553 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7100 0.3314 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 0.2770 2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -4.2627 -3.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -3.6988 -3.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -4.5826 -2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -4.0471 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 -4.8677 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -6.2819 -2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 -7.0296 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 2.2180 2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4281 2.2615 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4288 0.6650 4.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 -1.7252 -3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 -1.7900 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 -2.9451 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 -2.9651 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -4.2717 -3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -0.4453 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0609 -0.4272 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 -1.6128 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8162 -1.6278 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 0.8904 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2505 0.9046 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4891 -0.2729 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0209 -0.3046 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -5.2711 -4.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -2.6834 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -3.6100 -4.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -5.6018 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 -4.6603 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -3.0137 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -3.9888 -3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -4.3201 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 -4.9340 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -6.8672 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -6.2154 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 -8.0347 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 -6.4933 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -7.1373 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 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. > 2015-07-08 > 373-49-9 > B3LYP/6-31G* > 4.7623 debye > -778.228962438 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.8675 0.2837 18.5599 2.8439 25.4322 1.1170 37.9238 3.1863 39.2555 4.4534 43.9737 0.3040 62.4594 1.4844 75.0623 0.2748 82.0520 0.8164 98.7335 1.2747 106.2067 0.8859 106.7474 0.6739 131.4211 1.3756 146.1962 0.3176 157.7673 0.0145 167.7086 0.5062 186.0975 0.0221 220.2883 1.8428 249.2956 0.0298 269.5582 0.0855 275.0874 0.4664 302.7936 2.6198 324.2361 0.6862 343.4937 0.1124 423.6382 3.8143 435.9766 0.7176 457.1417 34.9112 500.3678 74.9500 507.0159 1.3233 532.8031 3.2729 598.9902 4.0267 613.0568 12.8349 707.3015 1.3931 728.7274 17.6377 736.7707 4.0647 741.6200 4.7378 744.8037 5.5365 757.5949 2.3337 774.9261 1.8875 827.2276 0.3646 839.6256 0.2709 858.3137 0.7211 878.7613 23.0662 901.2640 2.3185 922.9629 1.5416 946.7252 1.2368 985.3374 3.4598 1003.0527 1.7863 1007.5705 1.0637 1015.5576 0.6033 1017.8538 0.2935 1024.2240 0.8870 1035.0519 2.1691 1041.0860 2.9185 1045.9359 0.6651 1063.9869 1.1798 1066.7905 1.9495 1072.7741 0.0876 1090.8425 0.0858 1097.1813 13.5072 1113.1665 1.1818 1127.8105 0.6108 1145.6912 1.5196 1184.6935 0.1915 1217.1660 0.4192 1223.3290 3.8794 1241.9067 1.4888 1254.4076 7.0875 1268.9284 2.7665 1285.0554 6.8013 1293.1991 34.7253 1296.5922 2.0906 1310.2914 4.6450 1321.7000 4.0009 1322.1633 133.8928 1334.1400 0.9952 1340.2487 63.5794 1341.1287 94.4223 1344.3431 27.8990 1346.1903 1.8168 1354.2859 11.1372 1358.1386 1.8343 1358.9621 4.6471 1372.0081 20.0583 1381.5958 1.5650 1404.6562 5.0892 1417.7969 0.9440 1422.6107 4.1301 1423.4921 0.9171 1428.0241 0.2148 1440.9073 1.0605 1457.9359 13.8910 1504.7715 0.3682 1506.0887 1.7117 1513.0669 0.2083 1513.3071 1.8138 1514.4989 0.0387 1516.0755 0.9651 1517.6670 0.3970 1522.7453 2.0918 1525.6486 0.7807 1530.7739 6.1775 1532.7105 0.8835 1535.3865 2.3134 1541.4465 2.9316 1541.7887 5.3523 1744.2479 0.5603 1882.2331 296.5887 3006.2560 14.0837 3007.9700 19.8666 3012.8125 14.9000 3013.2944 14.2116 3015.6283 0.9492 3016.2453 1.0132 3017.4306 15.1766 3023.7571 9.5053 3028.6980 40.4485 3029.9991 100.0232 3032.8465 41.9218 3033.0598 18.8110 3036.7306 1.3482 3041.0334 39.2184 3044.8454 8.6982 3045.4335 15.8328 3046.1314 20.3257 3058.0719 0.1778 3065.8058 9.4398 3070.1405 43.0033 3070.4598 39.4827 3079.8406 53.2847 3083.4481 99.4103 3093.3317 71.3811 3106.5263 68.3467 3111.2433 44.1291 3120.8240 16.0343 3130.8257 15.2861 3144.5781 59.7480 3736.1619 19.8810 > 0.61363 GHz 0.06878 GHz 0.06339 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$