NIST 07091508243D 1 1.00000 -699.85890 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 6.2657 1.8393 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 0.4984 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 2.1632 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -0.4868 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0046 0.1450 -0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -0.1739 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1182 -1.8317 -0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 1.1637 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -2.5732 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4753 -3.7572 0.4732 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3752 -2.0037 1.7610 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -2.7866 0.8565 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 2.6254 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 3.2090 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 -0.7997 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6901 0.8242 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -0.9794 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 1.4183 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 8 3 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 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. > 2015-07-09 > 1535-75-7 > B3LYP/6-31G* > 2.4881 debye > -699.858904031 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.3366 0.0882 71.8785 0.2225 100.9447 0.0114 190.3306 2.7293 255.5991 2.5735 296.0698 10.0200 330.7972 0.7619 344.5518 27.7839 418.2724 0.3437 457.7738 9.9484 481.5838 2.7856 512.9933 7.2469 551.8950 48.5339 566.6637 12.6607 606.0388 218.0930 625.7865 13.5578 635.6911 11.7470 673.7305 1.0004 732.2022 14.2128 760.1669 54.1884 805.2418 6.1639 846.7983 1.4039 859.1703 5.0530 927.5144 4.7535 932.3339 2.1900 965.0207 0.0251 1058.1019 3.6024 1086.7416 4.7945 1168.0862 36.1728 1193.3185 8.5044 1217.1881 227.6239 1220.1838 243.6634 1254.9348 421.9935 1291.6180 425.3171 1313.9904 125.7158 1351.8453 45.0385 1373.8097 6.4279 1510.7354 10.2442 1554.3277 99.8314 1644.3066 0.3825 1659.2596 5.1828 1691.5144 129.3532 3181.8222 8.8552 3199.0323 13.2732 3214.0796 16.4889 3231.5620 4.3497 3562.9268 24.2055 3665.8763 18.5707 > 1.79733 GHz 0.67973 GHz 0.55031 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$