NIST 07281410303D 1 1.00000 -955.59417 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 1 V2000 6.2048 1.8288 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0107 0.8620 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 1.7828 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 -0.1462 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 0.7749 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -0.1820 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 0.7026 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 -1.1649 1.0684 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 2.4595 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 3.5146 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 1.1528 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 2.7343 -0.9251 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 1.7906 -0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -0.1565 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 3.2472 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 0.8856 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 1.9393 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 1.7851 -1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 3.8988 -0.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 2.6148 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 0.8919 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1952 2.5288 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -0.9101 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 4.5166 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 0.3630 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 4.0395 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 -0.1231 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 6 8 1 0 7 13 1 0 7 14 2 0 9 12 1 0 12 18 2 0 12 19 2 0 13 17 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 5 2 0 5 3 1 0 1 3 2 0 9 10 1 0 10 15 2 0 15 17 1 0 17 16 2 0 16 11 1 0 9 11 2 0 1 20 1 0 2 21 1 0 3 22 1 0 4 23 1 0 10 24 1 0 11 25 1 0 15 26 1 0 16 27 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. > 2014-07-28 > U307691 > B3LYP/6-31G* > 7.3078 debye > -955.594171420 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.6062 0.1543 28.7040 0.0165 34.7519 0.8984 61.2596 0.3275 80.0590 1.0038 117.3419 2.5026 138.2149 1.2071 179.2353 0.9564 212.2995 1.8415 252.9196 0.9385 263.6731 1.8616 328.2738 0.3591 374.8882 0.2173 403.7411 13.8314 415.9678 0.5571 426.7559 0.5596 447.4071 0.5026 496.3260 1.0144 512.1768 5.7421 531.7011 3.4772 537.2117 1.0667 566.3639 4.4883 637.4714 0.3970 653.8834 2.3699 681.4075 21.3144 687.6555 3.7354 699.2698 18.2990 755.6197 13.6997 762.3790 57.8365 789.8161 16.7751 812.5029 17.0404 828.9799 7.1742 836.6057 0.9883 861.0495 16.4617 880.3248 31.9608 882.3120 12.4416 891.1379 38.5944 968.4847 1.4241 977.4780 0.0620 983.8213 1.6356 994.2553 0.0322 1033.3241 0.7901 1057.3047 410.7076 1068.5324 28.4688 1134.2055 53.2290 1137.1177 26.4215 1155.5680 60.5880 1193.4042 94.0466 1198.3061 88.1981 1245.5435 1003.9764 1267.4423 53.4149 1283.6512 44.8647 1313.0216 63.4681 1326.9469 1.4512 1365.4436 8.9048 1376.9588 31.9626 1398.1562 307.9587 1460.8532 1.3188 1499.3188 17.1348 1534.3879 116.7501 1541.2690 41.7503 1619.3689 115.5646 1636.1354 45.8870 1651.7227 89.0567 1666.5747 48.1926 1672.8239 91.7878 1832.4452 247.0522 3201.3679 2.4600 3216.2335 14.0548 3225.2198 2.7106 3229.8345 4.4251 3247.0336 1.6143 3251.7211 0.7732 3256.4983 1.4560 3269.0745 1.6924 > 1.33932 GHz 0.14045 GHz 0.13027 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$