NIST 07021502293D 1 1.00000 -656.22591 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 33 0 0 0 0 0 0 0 0999 V2000 5.6462 1.9346 3.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 2.3865 3.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 2.3840 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 2.7454 4.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 1.6833 2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 1.9594 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 3.1822 4.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 2.6672 5.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7239 1.2288 2.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 3.5218 4.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 3.0077 6.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5097 0.9756 3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3241 1.0287 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 3.4371 6.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8298 0.5433 3.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6412 0.5972 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4049 0.3509 2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 2.6985 4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 1.0279 4.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 2.6547 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 1.8808 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 3.2570 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 2.3347 6.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 3.8554 4.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 2.9368 7.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0827 1.1183 4.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 1.2157 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 3.7030 7.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4105 0.3562 4.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0762 0.4522 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4341 0.0140 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 1 1 0 0 0 0 2 4 1 0 0 0 0 3 2 2 0 0 0 0 3 20 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 3 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 4 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 8 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 9 1 0 0 0 0 13 27 1 0 0 0 0 14 11 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 13 2 0 0 0 0 16 30 1 0 0 0 0 17 16 1 0 0 0 0 17 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 > 4982-34-7 > B3LYP/6-31G* > 0.1944 debye > -656.225907590 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.6346 0.0091 23.7546 0.0114 72.4545 0.0945 76.0902 0.0191 119.1924 0.0001 189.9317 0.0931 215.6869 1.9913 243.7742 0.0708 310.2970 0.0017 387.2949 9.9426 395.7330 0.3104 411.2650 0.0080 411.8787 0.0005 421.7019 7.5669 493.4830 6.7663 501.8661 0.2161 528.5713 1.5503 567.1565 0.0009 633.3865 0.0014 634.1375 0.0249 666.6159 1.2406 702.3196 34.1110 703.9593 0.2862 704.6965 4.5878 766.8340 92.1919 774.4320 0.0018 845.1307 0.8460 847.4174 0.0179 858.9826 11.8170 868.1320 12.3559 892.4989 0.7385 910.2140 0.0234 914.6228 0.0003 927.0222 0.0002 950.6222 9.6549 961.0535 0.0337 961.3121 0.0423 989.8270 0.0020 990.8744 0.5582 1012.7021 0.1624 1015.2399 0.6695 1021.2149 0.6363 1022.2389 0.5504 1055.1017 3.3586 1062.4637 7.9623 1074.6768 0.5932 1114.2823 0.0787 1117.0740 7.4709 1162.1831 0.0133 1193.2463 0.3564 1193.6599 0.1202 1221.3945 0.1011 1221.6156 0.0243 1240.3413 35.0764 1283.9941 10.9370 1309.1546 2.7751 1322.8831 3.2872 1337.6438 4.0787 1362.8009 0.8531 1374.4725 1.3207 1381.0638 0.0053 1385.1787 1.7571 1454.3863 4.8167 1493.7170 5.5321 1495.1211 2.6389 1541.4680 7.5864 1546.4932 59.6760 1569.1727 0.6291 1627.5356 0.4570 1633.0107 5.0082 1659.4319 1.7834 1660.5377 51.2483 1660.9112 3.3075 3039.7956 3.8655 3071.6277 6.6856 3180.1310 13.9056 3180.3421 4.1449 3186.8357 3.1279 3187.0629 8.0078 3199.2865 40.5823 3199.6776 3.9532 3204.1686 5.0141 3204.8362 57.2653 3211.5578 25.6258 3212.0302 4.4400 3217.7289 50.1092 3231.9676 20.5304 > 1.65499 GHz 0.19093 GHz 0.17137 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$