NIST 07021502543D 1 1.00000 -431.17264 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 30 0 0 0 0 0 0 0 0999 V2000 6.8680 2.1952 2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6435 2.9969 2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 3.6832 2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1004 2.9329 2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 4.4803 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3791 2.0814 2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 3.6551 2.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9318 1.6995 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 4.4849 2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2484 0.9195 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 5.0561 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0588 1.8985 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 1.2585 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8634 3.2620 3.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2711 3.8454 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 4.9416 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 5.3138 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1544 2.6368 3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1959 1.1663 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 3.1774 3.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 2.8412 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0828 2.6135 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1932 1.0998 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 3.8503 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 5.3052 3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1215 -0.0149 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6230 0.6609 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0254 1.5051 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 5.7619 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 5.5913 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 4.2571 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 3 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 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 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 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 > 2294-72-6 > B3LYP/6-31G* > 0.0849 debye > -431.172643829 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.4467 0.0316 34.8274 0.0366 37.1482 0.1575 71.8779 0.0473 79.4530 0.1796 111.4033 0.2565 121.8234 0.1246 132.9142 0.4141 211.1092 0.3439 232.8335 2.4707 244.2019 1.2978 269.3987 1.4102 280.0361 0.3074 311.8364 1.0207 347.5058 2.4842 418.5648 1.4976 438.7878 0.4665 495.0798 0.1947 538.2481 1.2484 734.5302 2.0686 749.7801 5.0380 767.7965 1.0243 792.8186 2.0802 814.0930 0.6161 857.4836 0.3289 871.6190 0.5991 887.0084 0.5430 954.5306 0.2368 974.8724 5.1260 978.7440 0.8544 997.4422 2.5007 1037.6077 0.7102 1081.0652 0.7121 1084.2785 0.7360 1123.9490 0.1564 1134.6810 0.4293 1143.3332 0.1279 1146.6602 0.1315 1173.7967 0.3709 1232.8249 2.3331 1242.9403 1.9465 1283.1514 1.3156 1296.5834 2.3783 1320.9704 1.2925 1328.3951 9.1011 1332.3099 3.7358 1348.4699 14.7130 1351.9010 10.1117 1363.1249 0.5523 1397.1769 8.8344 1407.0740 0.2597 1409.5235 3.0689 1422.7873 1.5912 1439.6174 0.7893 1444.0946 4.6891 1505.6176 6.6617 1507.5413 0.8211 1513.2242 1.0575 1517.5281 0.8971 1523.8537 1.9236 1524.4495 0.1130 1525.3652 1.5375 1529.2401 5.6396 1533.8975 5.9184 1538.4807 5.3273 1540.4529 3.1471 2363.7024 0.0098 3015.7019 7.2217 3018.7393 46.6495 3019.5702 3.2672 3027.4325 32.8146 3030.0328 35.9269 3039.8360 6.9903 3041.6469 48.2050 3043.0661 24.5032 3044.8920 11.4389 3048.7931 14.0478 3052.9495 14.7900 3054.5281 14.0613 3064.1268 34.4815 3071.1545 47.6933 3088.3714 11.9860 3088.7100 90.2958 3107.0397 66.7434 3109.3192 49.5049 3111.7823 43.4653 3114.6788 55.4214 > 5.40171 GHz 0.21926 GHz 0.21760 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$