NIST 08091210373D 1 1.00000 -466.93483 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 0.3279 0.1668 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -1.0769 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 0.2032 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 1.4375 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 1.3946 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -0.9763 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 2.6948 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 1.3735 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 2.7134 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 -0.9948 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 2.6291 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 0.1773 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 0.1292 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -1.1380 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 -1.0235 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -2.0107 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 1.4059 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 1.4520 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 -1.8960 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 3.5993 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 2.7117 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 2.9704 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 3.5215 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 -1.9200 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 3.3911 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 2.4076 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 3.0933 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 0.1679 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 8 11 1 0 7 9 1 0 9 5 1 0 5 8 2 0 8 12 1 0 12 10 2 0 10 6 1 0 6 3 2 0 5 3 1 0 3 1 1 0 1 4 1 0 7 4 1 0 1 13 1 0 2 14 1 0 2 15 1 0 2 16 1 0 4 17 1 0 4 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 12 28 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. > 2012-08-09 > 21564-91-0 > B3LYP/6-31G* > 0.6096 debye > -466.934830112 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 49.7857 0.0184 107.4493 0.1445 178.2251 0.0449 192.7980 0.5298 227.8178 0.1270 240.2407 1.3677 270.3983 0.0613 303.9963 1.9569 335.8404 0.5980 397.4972 0.7248 424.1767 0.4715 452.0446 0.0732 473.2032 0.3416 508.7086 0.1219 530.3290 1.1759 561.1199 0.3207 601.0978 0.1271 655.0040 0.5120 743.1656 7.9605 798.7745 20.7883 803.6391 1.1741 853.2386 0.4670 874.7456 1.2818 892.2024 2.1557 907.9141 0.1486 929.5038 0.5376 966.4149 0.3461 992.4121 1.7788 993.9994 0.3241 1027.3875 2.2746 1069.0159 2.7629 1072.7998 0.6818 1092.2557 1.5186 1115.4822 2.2927 1133.8913 1.9070 1144.3286 0.0741 1193.9519 0.2492 1203.0247 0.6908 1207.9698 0.2595 1234.9915 0.1513 1269.0973 0.7056 1280.1493 1.9261 1306.3335 5.7329 1331.1424 1.4484 1348.0319 1.1029 1368.4017 10.7742 1393.2165 3.3910 1396.5397 1.5414 1403.2888 3.4030 1439.6939 2.1262 1445.5018 0.1204 1482.5139 4.9576 1505.8436 3.6124 1510.2439 4.8919 1517.5843 7.4875 1519.7193 1.0424 1526.7729 1.2067 1528.3951 1.8779 1533.2376 19.6276 1539.1918 6.5236 1639.7745 5.6182 1653.0759 0.9397 2985.2913 19.2355 3000.3468 21.5968 3019.6380 24.4308 3031.8626 31.7963 3036.3691 28.2379 3048.7100 34.5711 3065.1897 42.5186 3071.3311 60.7260 3077.8956 54.8161 3084.1983 20.0239 3110.1479 42.8659 3123.5581 21.4249 3128.0005 28.8850 3173.8165 8.5854 3190.5336 27.5629 3207.7213 30.9746 > 1.38340 GHz 0.86114 GHz 0.55615 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$