NIST 07021401393D 1 1.00000 -769.82072 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 35 0 0 0 0 0 0 0 0999 V2000 6.2224 1.5720 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 0.7515 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 1.6298 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -0.0114 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 0.6712 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 0.8602 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 0.0382 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 0.8722 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 1.7279 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 0.2155 0.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.8930 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 3.2074 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 0.8139 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 3.4647 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 1.0560 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 2.3787 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 4.8847 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -0.1001 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 2.1759 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 2.2712 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 -0.6498 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8961 1.5612 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0354 0.5671 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 -0.1985 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -0.5510 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 4.0177 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 -0.1999 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 2.5677 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 5.5654 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 5.2588 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 4.9560 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 0.2039 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -0.9279 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 -0.4962 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 6 8 1 0 8 9 1 0 8 10 2 0 9 11 1 0 14 17 1 0 15 18 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 11 12 1 0 12 14 2 0 14 16 1 0 16 15 2 0 15 13 1 0 11 13 2 0 1 19 1 0 3 20 1 0 4 21 1 0 5 22 1 0 5 23 1 0 5 24 1 0 7 25 1 0 12 26 1 0 13 27 1 0 16 28 1 0 17 29 1 0 17 30 1 0 17 31 1 0 18 32 1 0 18 33 1 0 18 34 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. > 2014-07-02 > U307766 > B3LYP/6-31G* > 2.0897 debye > -769.820718656 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.5468 0.6555 30.8034 0.2225 33.3502 0.3680 36.3465 0.2004 48.0135 0.2722 54.1552 0.7831 74.2367 0.7641 110.1122 0.2601 149.5255 1.3008 193.4997 1.9014 224.8911 0.0390 230.7084 0.0927 262.6851 0.7341 286.6388 0.7713 292.6803 4.3234 313.5318 2.9527 355.5845 5.1931 419.1393 0.0047 435.9529 0.8204 481.5526 4.2440 496.0755 1.7957 517.6346 0.7165 525.1942 0.1839 547.5739 4.3653 576.8845 2.0019 600.0689 6.1219 653.4638 1.4478 664.6283 0.3854 697.6174 11.1285 701.0615 3.4764 753.9473 23.9807 803.6522 5.6993 846.7590 14.3969 852.5984 6.1392 865.3484 1.4244 876.1412 4.3848 879.0510 13.0027 909.2318 6.2543 959.9020 6.1756 975.7268 3.8387 977.2199 0.2837 991.6996 0.6136 1018.4339 11.7600 1020.2127 0.2068 1036.5263 22.0653 1044.5440 3.1058 1047.2065 4.2891 1073.9416 11.9308 1074.3822 19.8350 1075.8001 2.4111 1113.4217 250.7762 1149.5112 5.0643 1179.6820 218.2386 1198.7485 4.4974 1213.2055 133.7537 1240.3067 13.0030 1286.0916 811.4680 1313.4133 7.7847 1326.7223 18.4646 1346.6794 0.7610 1359.6298 10.8377 1360.4534 9.8799 1440.8614 0.0901 1442.1446 0.0141 1443.2354 0.2388 1454.3216 12.1302 1476.9603 18.3222 1499.4564 0.7444 1516.8804 6.0430 1517.7588 9.6705 1518.0815 2.0219 1520.6370 10.8263 1531.3174 7.6787 1534.9530 53.6921 1559.0345 1.2120 1627.0353 5.8796 1649.0732 76.8084 1669.3050 36.8647 1670.4725 49.7900 1810.5569 220.5668 3041.5963 36.0770 3043.1680 27.4707 3044.3357 26.2630 3098.7383 19.3615 3100.3119 21.6104 3100.7564 19.4785 3126.0901 12.8591 3126.5088 21.5581 3128.7536 14.7019 3175.4785 22.9065 3183.7567 18.4591 3185.5519 17.2900 3203.2832 5.5393 3225.7809 3.4735 3233.7600 3.0245 3234.6698 2.8371 > 1.11306 GHz 0.16874 GHz 0.15291 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$