NIST 07021522013D 1 1.00000 -542.28543 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 1.3500 2.1089 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 1.8023 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 1.6655 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 1.2659 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 1.0232 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 1.4265 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 0.0954 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 2.3221 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 0.3508 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 0.9683 -1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 -0.2924 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3603 -0.2096 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 3.0512 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 2.2793 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 2.6128 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 0.8906 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 0.8428 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 2.5770 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 2.2567 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 0.0841 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 -0.7036 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 2.1406 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 3.2693 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 0.1373 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.6165 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 1.2419 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -0.1277 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -0.9883 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -0.7997 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2531 -0.1844 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 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. > 2015-07-02 > R287406 > B3LYP/6-31G* > 0.9913 debye > -542.285433703 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.7740 1.2669 29.5047 1.0921 44.9919 0.9422 71.9336 1.0020 82.8133 0.9979 102.0992 2.6809 131.9526 0.1287 162.8019 0.4920 179.1083 0.3146 229.2491 2.2186 286.1038 3.4107 290.8423 10.1445 335.2110 18.6808 364.9197 155.2588 373.6710 43.3949 385.9939 7.4675 395.3341 16.3862 473.5658 16.0879 494.8995 23.0153 507.2112 3.3853 559.9220 4.1728 620.4270 2.0246 740.0994 2.3125 758.9077 4.0185 790.4945 0.2504 827.0015 1.0420 881.6640 0.3271 904.5624 4.6445 933.5673 38.4416 957.4055 29.6615 979.5986 17.1348 987.2435 0.8743 1007.8873 36.7430 1017.4500 0.9903 1048.1896 106.8287 1058.6848 1.0759 1067.6448 12.5062 1084.0827 10.3623 1098.5529 93.1418 1128.0636 2.9417 1180.7868 2.5477 1200.8240 8.2530 1224.2694 20.8495 1246.2087 6.5665 1253.2793 4.6862 1282.0113 3.6078 1327.1340 2.3326 1343.4339 0.4933 1358.1593 0.5257 1379.1592 6.5260 1396.4468 11.3619 1404.3725 3.3584 1409.8682 34.7989 1437.8954 11.4814 1439.3087 87.5503 1444.2825 6.6965 1460.8292 3.6667 1504.2231 1.1849 1513.3153 1.9183 1514.9304 5.1723 1520.0515 8.1898 1523.4693 2.1973 1531.2993 3.6665 1537.4744 1.5735 1731.4892 10.8034 1739.0610 8.1123 2960.4484 68.1807 3015.0486 33.5646 3024.2717 38.0823 3024.9314 18.8522 3037.3136 20.1593 3046.6254 34.5118 3064.8140 24.0720 3069.8111 10.4318 3071.5441 19.1328 3073.4076 35.4234 3080.4313 25.0890 3092.7633 65.1724 3144.0875 18.0927 3145.7370 29.3845 3166.8720 7.1633 3247.1466 10.6921 3730.9793 11.4690 3736.5300 8.5890 > 1.70529 GHz 0.30561 GHz 0.30273 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$